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

C26H33NO2 — CID 10309552

IUPAC(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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(=C/c5ccccc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H33NO2/c1-25-14-12-23(28)27(3)22(25)10-9-19-20(25)11-13-26(2)21(19)16-18(24(26)29)15-17-7-5-4-6-8-17/h4-8,12,14-15,19-22,24,29H,9-11,13,16H2,1-3H3/b18-15+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyUICYMQZXHRACIG-KPKWYKMHSA-N
MW391.56 g/mol
LogP4.68
Rot. Bonds1

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

(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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 10309552) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID10309552
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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(=C/c5ccccc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H33NO2/c1-25-14-12-23(28)27(3)22(25)10-9-19-20(25)11-13-26(2)21(19)16-18(24(26)29)15-17-7-5-4-6-8-17/h4-8,12,14-15,19-22,24,29H,9-11,13,16H2,1-3H3/b18-15+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyUICYMQZXHRACIG-KPKWYKMHSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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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Frequently Asked Questions

What is the IUPAC name of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 10309552) is (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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(=C/c5ccccc5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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 UICYMQZXHRACIG-KPKWYKMHSA-N. The full InChI is InChI=1S/C26H33NO2/c1-25-14-12-23(28)27(3)22(25)10-9-19-20(25)11-13-26(2)21(19)16-18(24(26)29)15-17-7-5-4-6-8-17/h4-8,12,14-15,19-22,24,29H,9-11,13,16H2,1-3H3/b18-15+/t19-,20+,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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 391.56 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-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 10309552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).