1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C18H32O2 — CID 22444616

IUPAC1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CCCC(C)(C)O)C1=CCC2C(O)CCCC12C
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/h9,13,15-16,19-20H,5-8,10-12H2,1-4H3
InChIKeyRYGIJRHMIZRWQS-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.06
Rot. Bonds5

About 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 22444616) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID22444616
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CCCC(C)(C)O)C1=CCC2C(O)CCCC12C
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/h9,13,15-16,19-20H,5-8,10-12H2,1-4H3
InChIKeyRYGIJRHMIZRWQS-UHFFFAOYSA-N
XLogP4.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 22444616) is 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CC(CCCC(C)(C)O)C1=CCC2C(O)CCCC12C.
What is the InChIKey of 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is RYGIJRHMIZRWQS-UHFFFAOYSA-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/h9,13,15-16,19-20H,5-8,10-12H2,1-4H3.
What are the key properties of 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 280.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 22444616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).