(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C24H31NO3 — CID 68980352

IUPAC(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)C(=Cc5ccco5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C24H31NO3/c1-23-11-9-21(26)25(3)20(23)7-6-17-18(23)8-10-24(2)19(17)14-15(22(24)27)13-16-5-4-12-28-16/h4-5,9,11-13,17-20,22,27H,6-8,10,14H2,1-3H3/t17-,18+,19+,20-,22+,23-,24+/m1/s1
InChIKeyCRUIJIZYGILLIC-RQOJZXTJSA-N
MW381.52 g/mol
LogP4.27
Rot. Bonds1

About (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 68980352) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID68980352
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)C(=Cc5ccco5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C24H31NO3/c1-23-11-9-21(26)25(3)20(23)7-6-17-18(23)8-10-24(2)19(17)14-15(22(24)27)13-16-5-4-12-28-16/h4-5,9,11-13,17-20,22,27H,6-8,10,14H2,1-3H3/t17-,18+,19+,20-,22+,23-,24+/m1/s1
InChIKeyCRUIJIZYGILLIC-RQOJZXTJSA-N
XLogP4.27
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10238573
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyrimidin-5-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10287415
(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68979851
(3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68983889
(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(2-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10237858
tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate
CID 10311077
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-[2-(1,1-difluoroethyl)phenyl]acetyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 167609098
(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57012394
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
(3aS,3bS,9aR,9bR,11aS)-1-(2,2-dimethylpentanoyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57194066
2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid
CID 58772598
(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 90860528

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 68980352) is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)C(=Cc5ccco5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is CRUIJIZYGILLIC-RQOJZXTJSA-N. The full InChI is InChI=1S/C24H31NO3/c1-23-11-9-21(26)25(3)20(23)7-6-17-18(23)8-10-24(2)19(17)14-15(22(24)27)13-16-5-4-12-28-16/h4-5,9,11-13,17-20,22,27H,6-8,10,14H2,1-3H3/t17-,18+,19+,20-,22+,23-,24+/m1/s1.
What are the key properties of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 381.52 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 68980352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).