RJW100

CAT: 0127-BUP12197-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12197-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1276664-20-0

Purity

=98%

Smiles

C(=C)([C@]12C(=C(CCCCCC)C[C@]1([C@H](O)CC2)[H])C3=CC=CC=C3)C4=CC=CC=C4

Chemical Information

(1r,3ar,6ar)-5-Hexyl-4-Phenyl-3a-(1-Phenylethenyl)-1,2,3,3a,6,6a-Hexahydropentalen-1-Ol

CAS Number	1276664-20-0
PubChem CID	52936713
IUPAC Name	(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
Molecular Formula	C28H34O
Molecular Weight	386.6
XLogP	7.7
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Heavy Atom Count	29
Formal Charge	0
Complexity	589

SMILES

CCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1

InChIKey

ZFXMYHPLTQTTFW-REUBFRLUSA-N

Chemical Structure

2D Structure

CAS: 1276664-20-0

CID: 52936713

Formula: C28H34O

MW: 386.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	386.6
XLogP3	7.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Exact Mass	386.260965704
Monoisotopic Mass	386.260965704
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	589
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS5815403	RR-RJW100
T61723-01	SS-RJW100
GTR19184363-01	(Iso) -RJW100
MBS5807020	(Iso)-RJW100

RJW100

Chemical Information

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