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

C15H26O — CID 14828890

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

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

(1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol (PubChem CID 14828890) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol.

Molecular Properties

Compound Name(1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol
PubChem CID14828890
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol
SMILESCC(C)=C[C@]1(O)[C@@H]2CC[C@H](C)[C@H]2CC[C@@H]1C
InChIInChI=1S/C15H26O/c1-10(2)9-15(16)12(4)6-7-13-11(3)5-8-14(13)15/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyJOARPSTUQGJONT-VQJWOFKYSA-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,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol?
The IUPAC name of (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol (CID 14828890) is (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol.
What is the SMILES notation for (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol?
The canonical SMILES for (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol is CC(C)=C[C@]1(O)[C@@H]2CC[C@H](C)[C@H]2CC[C@@H]1C.
What is the InChIKey of (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol?
The InChIKey is JOARPSTUQGJONT-VQJWOFKYSA-N. The full InChI is InChI=1S/C15H26O/c1-10(2)9-15(16)12(4)6-7-13-11(3)5-8-14(13)15/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol?
(1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-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,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol is sourced from PubChem (CID 14828890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).