[(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol

C15H26O3 — CID 23643842

IUPAC[(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
SMILESC[C@H]1CC[C@H](CO)C(CO)=C2C[C@](C)(CO)C[C@H]21
InChIInChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h10-12,16-18H,3-9H2,1-2H3/t10-,11+,12-,15+/m0/s1
InChIKeyOVEMDSHJDSVUAE-OZTPJHRESA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds3

About [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol

[(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol (PubChem CID 23643842) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol.

Molecular Properties

Compound Name[(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
PubChem CID23643842
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
SMILESC[C@H]1CC[C@H](CO)C(CO)=C2C[C@](C)(CO)C[C@H]21
InChIInChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h10-12,16-18H,3-9H2,1-2H3/t10-,11+,12-,15+/m0/s1
InChIKeyOVEMDSHJDSVUAE-OZTPJHRESA-N
XLogP1.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The IUPAC name of [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol (CID 23643842) is [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol.
What is the SMILES notation for [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The canonical SMILES for [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol is C[C@H]1CC[C@H](CO)C(CO)=C2C[C@](C)(CO)C[C@H]21.
What is the InChIKey of [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The InChIKey is OVEMDSHJDSVUAE-OZTPJHRESA-N. The full InChI is InChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h10-12,16-18H,3-9H2,1-2H3/t10-,11+,12-,15+/m0/s1.
What are the key properties of [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
[(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol has a molecular weight of 254.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol is sourced from PubChem (CID 23643842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).