(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol

C15H24O2 — CID 46211176

IUPAC(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
SMILESC=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(CO)=CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)8-14(17)11(9-16)4-5-13(12)15/h4,12-14,16-17H,1,5-9H2,2-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyDFMMGRNYUNRZMT-ZQDZILKHSA-N
MW236.35 g/mol
LogP2.67
Rot. Bonds2

About (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol

(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol (PubChem CID 46211176) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol.

Molecular Properties

Compound Name(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
PubChem CID46211176
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
SMILESC=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(CO)=CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)8-14(17)11(9-16)4-5-13(12)15/h4,12-14,16-17H,1,5-9H2,2-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyDFMMGRNYUNRZMT-ZQDZILKHSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.67
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 (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
The IUPAC name of (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol (CID 46211176) is (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol.
What is the SMILES notation for (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
The canonical SMILES for (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol is C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(CO)=CC[C@@H]12.
What is the InChIKey of (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
The InChIKey is DFMMGRNYUNRZMT-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)8-14(17)11(9-16)4-5-13(12)15/h4,12-14,16-17H,1,5-9H2,2-3H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol has a molecular weight of 236.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol is sourced from PubChem (CID 46211176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).