Estrololactone

CAT: 1596-AR-E01976-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E01976-02Size:25 Units

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CAS Number

604-82-0

Synonyms

(4aS,4bR,10bS,12aS) -8-hydroxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromen-2-one; Estrololactone

Molecular Formula

C18H22O3

Molecular Weight

286.37

API Name

Estrone

Chemical Information

(4aS,4bR,10bS,12aS)-3,4,4a,4b,5,6,10b,11,12,12a-Decahydro-8-hydroxy-12a-methyl-2H-phenanthro(2,1-b)pyran-2-one

Estrololactone is an organic heterotricyclic compound and an organooxygen compound.

CAS Number	604-82-0
PubChem CID	223999
IUPAC Name	(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
Molecular Formula	C18H22O3
Molecular Weight	286.4
XLogP	3.4
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	21
Formal Charge	0
Complexity	434

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=C3C=CC(=C4)O

InChI

InChI=1S/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

InChIKey

FWJIMKYKNBCAJA-CBZIJGRNSA-N

Chemical Structure

2D Structure

CAS: 604-82-0

CID: 223999

Formula: C18H22O3

MW: 286.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	286.4
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	286.15689456
Monoisotopic Mass	286.15689456
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	434
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes