(4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol

C11H18O2 — CID 102105199

IUPAC(4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol
SMILESCC1=CC[C@@]2(O)CCCC[C@@]2(O)C1
InChIInChI=1S/C11H18O2/c1-9-4-7-10(12)5-2-3-6-11(10,13)8-9/h4,12-13H,2-3,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyREYDWELPHTWBFL-WDEREUQCSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds

About (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol

(4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol (PubChem CID 102105199) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol.

Molecular Properties

Compound Name(4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol
PubChem CID102105199
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol
SMILESCC1=CC[C@@]2(O)CCCC[C@@]2(O)C1
InChIInChI=1S/C11H18O2/c1-9-4-7-10(12)5-2-3-6-11(10,13)8-9/h4,12-13H,2-3,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyREYDWELPHTWBFL-WDEREUQCSA-N
XLogP1.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
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 (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
The IUPAC name of (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol (CID 102105199) is (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol.
What is the SMILES notation for (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
The canonical SMILES for (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol is CC1=CC[C@@]2(O)CCCC[C@@]2(O)C1.
What is the InChIKey of (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
The InChIKey is REYDWELPHTWBFL-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-4-7-10(12)5-2-3-6-11(10,13)8-9/h4,12-13H,2-3,5-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
(4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol has a molecular weight of 182.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol is sourced from PubChem (CID 102105199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).