(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one

C26H40O2 — CID 67608866

IUPAC(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC=C[C@@H]1C(=O)O3
InChIInChI=1S/C26H40O2/c1-17(2)9-8-10-18(3)19-12-13-20-23-21(14-16-26(19,20)5)25(4)15-7-6-11-22(25)24(27)28-23/h6,11,17-20,22H,7-10,12-16H2,1-5H3/t18-,19-,20+,22-,25-,26-/m1/s1
InChIKeyPGGFDSHHNUMMEV-JIFJFJKASA-N
MW384.60 g/mol
LogP7.06
Rot. Bonds5

About (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one

(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one (PubChem CID 67608866) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one.

Molecular Properties

Compound Name(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
PubChem CID67608866
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC=C[C@@H]1C(=O)O3
InChIInChI=1S/C26H40O2/c1-17(2)9-8-10-18(3)19-12-13-20-23-21(14-16-26(19,20)5)25(4)15-7-6-11-22(25)24(27)28-23/h6,11,17-20,22H,7-10,12-16H2,1-5H3/t18-,19-,20+,22-,25-,26-/m1/s1
InChIKeyPGGFDSHHNUMMEV-JIFJFJKASA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
The IUPAC name of (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one (CID 67608866) is (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one.
What is the SMILES notation for (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
The canonical SMILES for (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC=C[C@@H]1C(=O)O3.
What is the InChIKey of (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
The InChIKey is PGGFDSHHNUMMEV-JIFJFJKASA-N. The full InChI is InChI=1S/C26H40O2/c1-17(2)9-8-10-18(3)19-12-13-20-23-21(14-16-26(19,20)5)25(4)15-7-6-11-22(25)24(27)28-23/h6,11,17-20,22H,7-10,12-16H2,1-5H3/t18-,19-,20+,22-,25-,26-/m1/s1.
What are the key properties of (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one has a molecular weight of 384.60 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,8,9,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one is sourced from PubChem (CID 67608866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).