(3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol

C12H20O2 — CID 15455997

IUPAC(3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol
SMILESC=C1C[C@@H](CO)[C@H]2CCC[C@H]2[C@@H](O)C1
InChIInChI=1S/C12H20O2/c1-8-5-9(7-13)10-3-2-4-11(10)12(14)6-8/h9-14H,1-7H2/t9-,10+,11+,12-/m0/s1
InChIKeyGJTFSXOGHZIIFU-QCNOEVLYSA-N
MW196.29 g/mol
LogP1.72
Rot. Bonds1

About (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol

(3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol (PubChem CID 15455997) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol
PubChem CID15455997
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol
SMILESC=C1C[C@@H](CO)[C@H]2CCC[C@H]2[C@@H](O)C1
InChIInChI=1S/C12H20O2/c1-8-5-9(7-13)10-3-2-4-11(10)12(14)6-8/h9-14H,1-7H2/t9-,10+,11+,12-/m0/s1
InChIKeyGJTFSXOGHZIIFU-QCNOEVLYSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.72
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 (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol?
The IUPAC name of (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol (CID 15455997) is (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol.
What is the SMILES notation for (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol?
The canonical SMILES for (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol is C=C1C[C@@H](CO)[C@H]2CCC[C@H]2[C@@H](O)C1.
What is the InChIKey of (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol?
The InChIKey is GJTFSXOGHZIIFU-QCNOEVLYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-5-9(7-13)10-3-2-4-11(10)12(14)6-8/h9-14H,1-7H2/t9-,10+,11+,12-/m0/s1.
What are the key properties of (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol?
(3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol has a molecular weight of 196.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8R,8aR)-8-(hydroxymethyl)-6-methylidene-2,3,3a,4,5,7,8,8a-octahydro-1H-azulen-4-ol is sourced from PubChem (CID 15455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).