(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C18H32O2 — CID 91324706

IUPAC(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(=CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C18H32O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h7,14-16,19-20H,5-6,8-12H2,1-4H3/t14-,15+,16+,18-/m1/s1
InChIKeyPRILKSDEEVIYKU-MUQADHOPSA-N
MW280.45 g/mol
LogP4.06
Rot. Bonds4

About (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 91324706) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID91324706
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(=CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C18H32O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h7,14-16,19-20H,5-6,8-12H2,1-4H3/t14-,15+,16+,18-/m1/s1
InChIKeyPRILKSDEEVIYKU-MUQADHOPSA-N
XLogP4.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
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)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 91324706) is (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(=CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is PRILKSDEEVIYKU-MUQADHOPSA-N. The full InChI is InChI=1S/C18H32O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h7,14-16,19-20H,5-6,8-12H2,1-4H3/t14-,15+,16+,18-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 280.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 91324706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).