(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C25H38O2 — CID 147603235

IUPAC(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)OCc1ccccc1
InChIInChI=1S/C25H38O2/c1-18(2)24(27-17-20-9-6-5-7-10-20)15-12-19(3)21-13-14-22-23(26)11-8-16-25(21,22)4/h5-7,9-10,12,15,18-19,21-24,26H,8,11,13-14,16-17H2,1-4H3/b15-12+/t19-,21-,22+,23+,24-,25-/m1/s1
InChIKeyGAOBRUSYIHWLNN-SHWXZVSQSA-N
MW370.58 g/mol
LogP6.00
Rot. Bonds7

About (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 147603235) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID147603235
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)OCc1ccccc1
InChIInChI=1S/C25H38O2/c1-18(2)24(27-17-20-9-6-5-7-10-20)15-12-19(3)21-13-14-22-23(26)11-8-16-25(21,22)4/h5-7,9-10,12,15,18-19,21-24,26H,8,11,13-14,16-17H2,1-4H3/b15-12+/t19-,21-,22+,23+,24-,25-/m1/s1
InChIKeyGAOBRUSYIHWLNN-SHWXZVSQSA-N
XLogP6.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 147603235) is (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)OCc1ccccc1.
What is the InChIKey of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is GAOBRUSYIHWLNN-SHWXZVSQSA-N. The full InChI is InChI=1S/C25H38O2/c1-18(2)24(27-17-20-9-6-5-7-10-20)15-12-19(3)21-13-14-22-23(26)11-8-16-25(21,22)4/h5-7,9-10,12,15,18-19,21-24,26H,8,11,13-14,16-17H2,1-4H3/b15-12+/t19-,21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 370.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 147603235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).