(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one

C18H22O2 — CID 58655476

IUPAC(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
SMILESC[C@]12CCC3c4ccccc4CCC3C1CCC(=O)O2
InChIInChI=1S/C18H22O2/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(19)20-18/h2-5,14-16H,6-11H2,1H3/t14?,15?,16?,18-/m0/s1
InChIKeyYTAMTFAQGLMEAF-GUZDXLFXSA-N
MW270.37 g/mol
LogP3.84
Rot. Bonds

About (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one

(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one (PubChem CID 58655476) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one.

Molecular Properties

Compound Name(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
PubChem CID58655476
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
SMILESC[C@]12CCC3c4ccccc4CCC3C1CCC(=O)O2
InChIInChI=1S/C18H22O2/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(19)20-18/h2-5,14-16H,6-11H2,1H3/t14?,15?,16?,18-/m0/s1
InChIKeyYTAMTFAQGLMEAF-GUZDXLFXSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 157368817
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
CID 22845114
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
2-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)acetamide
CID 142945036
4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one
CID 142025321
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466

Frequently Asked Questions

What is the IUPAC name of (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
The IUPAC name of (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one (CID 58655476) is (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one.
What is the SMILES notation for (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
The canonical SMILES for (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one is C[C@]12CCC3c4ccccc4CCC3C1CCC(=O)O2.
What is the InChIKey of (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
The InChIKey is YTAMTFAQGLMEAF-GUZDXLFXSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(19)20-18/h2-5,14-16H,6-11H2,1H3/t14?,15?,16?,18-/m0/s1.
What are the key properties of (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one?
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one has a molecular weight of 270.37 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one is sourced from PubChem (CID 58655476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).