(1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol

C15H26O3 — CID 155539983

IUPAC(1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
SMILESCC(C)(O)C1=CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C15H26O3/c1-13(2,16)10-5-7-14(3,17)11-6-8-15(4,18)12(11)9-10/h5,11-12,16-18H,6-9H2,1-4H3/t11-,12-,14+,15+/m0/s1
InChIKeySEBVZSBGRGYWSJ-DDHJSBNISA-N
MW254.37 g/mol
LogP2.01
Rot. Bonds1

About (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol

(1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol (PubChem CID 155539983) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol.

Molecular Properties

Compound Name(1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
PubChem CID155539983
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
SMILESCC(C)(O)C1=CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C15H26O3/c1-13(2,16)10-5-7-14(3,17)11-6-8-15(4,18)12(11)9-10/h5,11-12,16-18H,6-9H2,1-4H3/t11-,12-,14+,15+/m0/s1
InChIKeySEBVZSBGRGYWSJ-DDHJSBNISA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol with MolForge

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Related Compounds

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NCGC00385862-01_C15H26O2_(1S,4R)-7-Isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-azulenediol
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Alismoxide [M+H]+
CID 71773128

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
The IUPAC name of (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol (CID 155539983) is (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol.
What is the SMILES notation for (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
The canonical SMILES for (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol is CC(C)(O)C1=CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@H]2C1.
What is the InChIKey of (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
The InChIKey is SEBVZSBGRGYWSJ-DDHJSBNISA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,16)10-5-7-14(3,17)11-6-8-15(4,18)12(11)9-10/h5,11-12,16-18H,6-9H2,1-4H3/t11-,12-,14+,15+/m0/s1.
What are the key properties of (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
(1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol has a molecular weight of 254.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol is sourced from PubChem (CID 155539983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).