2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol

C15H24O — CID 15227485

IUPAC2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
SMILESC=C1CC[C@H](C(C)(C)O)C[C@H]2C(C)=CC[C@H]12
InChIInChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m0/s1
InChIKeyKOMASUWOXAIAJL-MJBXVCDLSA-N
MW220.36 g/mol
LogP3.70
Rot. Bonds1

About 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol

2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol (PubChem CID 15227485) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
PubChem CID15227485
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
SMILESC=C1CC[C@H](C(C)(C)O)C[C@H]2C(C)=CC[C@H]12
InChIInChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m0/s1
InChIKeyKOMASUWOXAIAJL-MJBXVCDLSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.70
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 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol?
The IUPAC name of 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol (CID 15227485) is 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol?
The canonical SMILES for 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol is C=C1CC[C@H](C(C)(C)O)C[C@H]2C(C)=CC[C@H]12.
What is the InChIKey of 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol?
The InChIKey is KOMASUWOXAIAJL-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m0/s1.
What are the key properties of 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol?
2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol has a molecular weight of 220.36 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol is sourced from PubChem (CID 15227485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).