(8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene

C12H18 — CID 10888240

IUPAC(8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene
SMILESCC1=C2C=CCC[C@H](C)[C@@H]2CC1
InChIInChI=1S/C12H18/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h4,6,9,12H,3,5,7-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyWLTLKQLUBPNLAM-CABZTGNLSA-N
MW162.28 g/mol
LogP3.70
Rot. Bonds

About (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene

(8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene (PubChem CID 10888240) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene.

Molecular Properties

Compound Name(8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene
PubChem CID10888240
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene
SMILESCC1=C2C=CCC[C@H](C)[C@@H]2CC1
InChIInChI=1S/C12H18/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h4,6,9,12H,3,5,7-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyWLTLKQLUBPNLAM-CABZTGNLSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene?
The IUPAC name of (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene (CID 10888240) is (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene.
What is the SMILES notation for (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene?
The canonical SMILES for (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene is CC1=C2C=CCC[C@H](C)[C@@H]2CC1.
What is the InChIKey of (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene?
The InChIKey is WLTLKQLUBPNLAM-CABZTGNLSA-N. The full InChI is InChI=1S/C12H18/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h4,6,9,12H,3,5,7-8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene?
(8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene has a molecular weight of 162.28 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene is sourced from PubChem (CID 10888240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).