(3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol

C15H26O3 — CID 156581089

IUPAC(3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol
SMILESC=C1[C@@H](CO)C[C@H](O)[C@H](C)[C@@H]2CC(C)(C)C[C@]12O
InChIInChI=1S/C15H26O3/c1-9-12-6-14(3,4)8-15(12,18)10(2)11(7-16)5-13(9)17/h9,11-13,16-18H,2,5-8H2,1,3-4H3/t9-,11-,12+,13+,15+/m1/s1
InChIKeyOPQZTUAVUGSQFW-PYISLEMLSA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds1

About (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol

(3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol (PubChem CID 156581089) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol.

Molecular Properties

Compound Name(3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol
PubChem CID156581089
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol
SMILESC=C1[C@@H](CO)C[C@H](O)[C@H](C)[C@@H]2CC(C)(C)C[C@]12O
InChIInChI=1S/C15H26O3/c1-9-12-6-14(3,4)8-15(12,18)10(2)11(7-16)5-13(9)17/h9,11-13,16-18H,2,5-8H2,1,3-4H3/t9-,11-,12+,13+,15+/m1/s1
InChIKeyOPQZTUAVUGSQFW-PYISLEMLSA-N
XLogP1.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
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 (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol?
The IUPAC name of (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol (CID 156581089) is (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol.
What is the SMILES notation for (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol?
The canonical SMILES for (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol is C=C1[C@@H](CO)C[C@H](O)[C@H](C)[C@@H]2CC(C)(C)C[C@]12O.
What is the InChIKey of (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol?
The InChIKey is OPQZTUAVUGSQFW-PYISLEMLSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-12-6-14(3,4)8-15(12,18)10(2)11(7-16)5-13(9)17/h9,11-13,16-18H,2,5-8H2,1,3-4H3/t9-,11-,12+,13+,15+/m1/s1.
What are the key properties of (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol?
(3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol has a molecular weight of 254.37 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,8R,8aS)-5-(hydroxymethyl)-2,2,8-trimethyl-4-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulene-3a,7-diol is sourced from PubChem (CID 156581089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).