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

C15H26O2 — CID 10263611

IUPAC[(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
SMILESC[C@H]1CC[C@H](CO)C(CO)=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C15H26O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyDUUZWEOWPLXBAR-TUAOUCFPSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds2

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

[(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol (PubChem CID 10263611) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol.

Molecular Properties

Compound Name[(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
PubChem CID10263611
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
SMILESC[C@H]1CC[C@H](CO)C(CO)=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C15H26O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyDUUZWEOWPLXBAR-TUAOUCFPSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
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 [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The IUPAC name of [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol (CID 10263611) is [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol.
What is the SMILES notation for [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The canonical SMILES for [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol is C[C@H]1CC[C@H](CO)C(CO)=C2CC(C)(C)C[C@H]21.
What is the InChIKey of [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The InChIKey is DUUZWEOWPLXBAR-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
[(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol is sourced from PubChem (CID 10263611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).