(5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol

C17H26O — CID 10490688

IUPAC(5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol
SMILESCC1=C2C[C@](O)(C3=C(C)CCC3)C[C@@H](C)[C@H]2CC1
InChIInChI=1S/C17H26O/c1-11-7-8-14-13(3)9-17(18,10-15(11)14)16-6-4-5-12(16)2/h13-14,18H,4-10H2,1-3H3/t13-,14-,17+/m1/s1
InChIKeyRVAKAJZVAKXZFU-CPUCHLNUSA-N
MW246.39 g/mol
LogP4.37
Rot. Bonds1

About (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol

(5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol (PubChem CID 10490688) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol.

Molecular Properties

Compound Name(5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol
PubChem CID10490688
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol
SMILESCC1=C2C[C@](O)(C3=C(C)CCC3)C[C@@H](C)[C@H]2CC1
InChIInChI=1S/C17H26O/c1-11-7-8-14-13(3)9-17(18,10-15(11)14)16-6-4-5-12(16)2/h13-14,18H,4-10H2,1-3H3/t13-,14-,17+/m1/s1
InChIKeyRVAKAJZVAKXZFU-CPUCHLNUSA-N
XLogP4.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.37
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 (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol?
The IUPAC name of (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol (CID 10490688) is (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol.
What is the SMILES notation for (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol?
The canonical SMILES for (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol is CC1=C2C[C@](O)(C3=C(C)CCC3)C[C@@H](C)[C@H]2CC1.
What is the InChIKey of (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol?
The InChIKey is RVAKAJZVAKXZFU-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H26O/c1-11-7-8-14-13(3)9-17(18,10-15(11)14)16-6-4-5-12(16)2/h13-14,18H,4-10H2,1-3H3/t13-,14-,17+/m1/s1.
What are the key properties of (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol?
(5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol has a molecular weight of 246.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,7aR)-3,7-dimethyl-5-(2-methylcyclopenten-1-yl)-1,2,4,6,7,7a-hexahydroinden-5-ol is sourced from PubChem (CID 10490688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).