(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol

C12H20O — CID 146180999

IUPAC(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol
SMILESCC1=CC[C@@]2(C)CCC[C@@]2(O)CC1
InChIInChI=1S/C12H20O/c1-10-4-8-11(2)6-3-7-12(11,13)9-5-10/h4,13H,3,5-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyASWNCZJUFPNHAO-VXGBXAGGSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds

About (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol

(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol (PubChem CID 146180999) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol.

Molecular Properties

Compound Name(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol
PubChem CID146180999
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol
SMILESCC1=CC[C@@]2(C)CCC[C@@]2(O)CC1
InChIInChI=1S/C12H20O/c1-10-4-8-11(2)6-3-7-12(11,13)9-5-10/h4,13H,3,5-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyASWNCZJUFPNHAO-VXGBXAGGSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
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 (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol?
The IUPAC name of (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol (CID 146180999) is (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol.
What is the SMILES notation for (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol?
The canonical SMILES for (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol is CC1=CC[C@@]2(C)CCC[C@@]2(O)CC1.
What is the InChIKey of (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol?
The InChIKey is ASWNCZJUFPNHAO-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O/c1-10-4-8-11(2)6-3-7-12(11,13)9-5-10/h4,13H,3,5-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol?
(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol has a molecular weight of 180.29 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol is sourced from PubChem (CID 146180999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).