(1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

C15H26O — CID 163188373

IUPAC(1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESCC(C)=C[C@H]1[C@@H](C)CCC2[C@@H](C)CC[C@]21O
InChIInChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13?,14-,15-/m0/s1
InChIKeyQGALFKRHZSPTEG-CMTGQMGJSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds1

About (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

(1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (PubChem CID 163188373) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.

Molecular Properties

Compound Name(1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
PubChem CID163188373
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESCC(C)=C[C@H]1[C@@H](C)CCC2[C@@H](C)CC[C@]21O
InChIInChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13?,14-,15-/m0/s1
InChIKeyQGALFKRHZSPTEG-CMTGQMGJSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The IUPAC name of (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (CID 163188373) is (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.
What is the SMILES notation for (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The canonical SMILES for (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is CC(C)=C[C@H]1[C@@H](C)CCC2[C@@H](C)CC[C@]21O.
What is the InChIKey of (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The InChIKey is QGALFKRHZSPTEG-CMTGQMGJSA-N. The full InChI is InChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13?,14-,15-/m0/s1.
What are the key properties of (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
(1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,5S)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is sourced from PubChem (CID 163188373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).