(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one

C19H30O3 — CID 20475

IUPAC(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
SMILESCC12CCC(=O)O[C@@H]1CCC1C2CCC2(C)C1CC[C@]2(C)O
InChIInChI=1S/C19H30O3/c1-17-9-8-16(20)22-15(17)5-4-12-13(17)6-10-18(2)14(12)7-11-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12?,13?,14?,15-,17?,18?,19+/m1/s1
InChIKeyQTBANSSXVTZHMD-LFLAIDIMSA-N
MW306.45 g/mol
LogP3.69
Rot. Bonds

About (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one

(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one (PubChem CID 20475) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one.

Molecular Properties

Compound Name(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
PubChem CID20475
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
SMILESCC12CCC(=O)O[C@@H]1CCC1C2CCC2(C)C1CC[C@]2(C)O
InChIInChI=1S/C19H30O3/c1-17-9-8-16(20)22-15(17)5-4-12-13(17)6-10-18(2)14(12)7-11-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12?,13?,14?,15-,17?,18?,19+/m1/s1
InChIKeyQTBANSSXVTZHMD-LFLAIDIMSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one with MolForge

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Related Compounds

(1S,5S,5aS,9aR,11aS)-5-bromo-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 134871891
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CID 57174037
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(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101227392
(1S,5aR,9aR,11aS)-N,N-dicyclohexyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 66549823
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
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CID 156721625
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10,13,17-trimethyl-2-methylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 3780537
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(2Z)-17-hydroxy-2-(methoxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91701109

Frequently Asked Questions

What is the IUPAC name of (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
The IUPAC name of (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one (CID 20475) is (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one.
What is the SMILES notation for (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
The canonical SMILES for (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one is CC12CCC(=O)O[C@@H]1CCC1C2CCC2(C)C1CC[C@]2(C)O.
What is the InChIKey of (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
The InChIKey is QTBANSSXVTZHMD-LFLAIDIMSA-N. The full InChI is InChI=1S/C19H30O3/c1-17-9-8-16(20)22-15(17)5-4-12-13(17)6-10-18(2)14(12)7-11-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12?,13?,14?,15-,17?,18?,19+/m1/s1.
What are the key properties of (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one has a molecular weight of 306.45 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one is sourced from PubChem (CID 20475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).