(8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol

C12H20O2 — CID 134901003

IUPAC(8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol
SMILESC=C1CC[C@@H](OC)[C@@H]2CCCC2(O)C1
InChIInChI=1S/C12H20O2/c1-9-5-6-11(14-2)10-4-3-7-12(10,13)8-9/h10-11,13H,1,3-8H2,2H3/t10-,11+,12?/m0/s1
InChIKeySKBISLRQHXVPCH-WIKAKEFZSA-N
MW196.29 g/mol
LogP2.27
Rot. Bonds1

About (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol

(8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol (PubChem CID 134901003) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol.

Molecular Properties

Compound Name(8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol
PubChem CID134901003
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol
SMILESC=C1CC[C@@H](OC)[C@@H]2CCCC2(O)C1
InChIInChI=1S/C12H20O2/c1-9-5-6-11(14-2)10-4-3-7-12(10,13)8-9/h10-11,13H,1,3-8H2,2H3/t10-,11+,12?/m0/s1
InChIKeySKBISLRQHXVPCH-WIKAKEFZSA-N
XLogP2.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol?
The IUPAC name of (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol (CID 134901003) is (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol.
What is the SMILES notation for (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol?
The canonical SMILES for (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol is C=C1CC[C@@H](OC)[C@@H]2CCCC2(O)C1.
What is the InChIKey of (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol?
The InChIKey is SKBISLRQHXVPCH-WIKAKEFZSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-5-6-11(14-2)10-4-3-7-12(10,13)8-9/h10-11,13H,1,3-8H2,2H3/t10-,11+,12?/m0/s1.
What are the key properties of (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol?
(8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol has a molecular weight of 196.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-8-methoxy-5-methylidene-1,2,3,4,6,7,8,8a-octahydroazulen-3a-ol is sourced from PubChem (CID 134901003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).