(6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol

C12H18O — CID 130875381

IUPAC(6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol
SMILESCC1=C2C=C[C@H](O)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C12H18O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6,9-10,12-13H,3,5,7H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyCWUUHVVFWOOVRN-NHCYSSNCSA-N
MW178.28 g/mol
LogP2.67
Rot. Bonds

About (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol

(6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol (PubChem CID 130875381) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol.

Molecular Properties

Compound Name(6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol
PubChem CID130875381
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol
SMILESCC1=C2C=C[C@H](O)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C12H18O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6,9-10,12-13H,3,5,7H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyCWUUHVVFWOOVRN-NHCYSSNCSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol?
The IUPAC name of (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol (CID 130875381) is (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol.
What is the SMILES notation for (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol?
The canonical SMILES for (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol is CC1=C2C=C[C@H](O)C[C@H](C)[C@@H]2CC1.
What is the InChIKey of (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol?
The InChIKey is CWUUHVVFWOOVRN-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H18O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6,9-10,12-13H,3,5,7H2,1-2H3/t9-,10-,12-/m0/s1.
What are the key properties of (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol?
(6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol has a molecular weight of 178.28 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-6-ol is sourced from PubChem (CID 130875381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).