(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one

C21H33NO2 — CID 67764423

IUPAC(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
SMILESC=CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H33NO2/c1-4-10-21(24)13-8-16-14-5-6-17-19(2,11-9-18(23)22-17)15(14)7-12-20(16,21)3/h4,14-17,24H,1,5-13H2,2-3H3,(H,22,23)/t14-,15+,16+,17-,19-,20+,21+/m1/s1
InChIKeyUNUNLTGRHIFMBU-ROVFHEEESA-N
MW331.50 g/mol
LogP3.81
Rot. Bonds2

About (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one (PubChem CID 67764423) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
PubChem CID67764423
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
SMILESC=CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H33NO2/c1-4-10-21(24)13-8-16-14-5-6-17-19(2,11-9-18(23)22-17)15(14)7-12-20(16,21)3/h4,14-17,24H,1,5-13H2,2-3H3,(H,22,23)/t14-,15+,16+,17-,19-,20+,21+/m1/s1
InChIKeyUNUNLTGRHIFMBU-ROVFHEEESA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one (CID 67764423) is (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one is C=CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?
The InChIKey is UNUNLTGRHIFMBU-ROVFHEEESA-N. The full InChI is InChI=1S/C21H33NO2/c1-4-10-21(24)13-8-16-14-5-6-17-19(2,11-9-18(23)22-17)15(14)7-12-20(16,21)3/h4,14-17,24H,1,5-13H2,2-3H3,(H,22,23)/t14-,15+,16+,17-,19-,20+,21+/m1/s1.
What are the key properties of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one has a molecular weight of 331.50 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67764423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).