(1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol

C15H26O4 — CID 170989788

IUPAC(1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol
SMILESCC(C)[C@@]1(O)[C@H](O)[C@H](O)[C@@]2(C)CC=C(CO)CC[C@@H]21
InChIInChI=1S/C15H26O4/c1-9(2)15(19)11-5-4-10(8-16)6-7-14(11,3)12(17)13(15)18/h6,9,11-13,16-19H,4-5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m0/s1
InChIKeyBYYQMGWZFXSROF-RMEBNNNOSA-N
MW270.37 g/mol
LogP0.83
Rot. Bonds2

About (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol

(1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol (PubChem CID 170989788) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol
PubChem CID170989788
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol
SMILESCC(C)[C@@]1(O)[C@H](O)[C@H](O)[C@@]2(C)CC=C(CO)CC[C@@H]21
InChIInChI=1S/C15H26O4/c1-9(2)15(19)11-5-4-10(8-16)6-7-14(11,3)12(17)13(15)18/h6,9,11-13,16-19H,4-5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m0/s1
InChIKeyBYYQMGWZFXSROF-RMEBNNNOSA-N
XLogP0.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol?
The IUPAC name of (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol (CID 170989788) is (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol is CC(C)[C@@]1(O)[C@H](O)[C@H](O)[C@@]2(C)CC=C(CO)CC[C@@H]21.
What is the InChIKey of (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol?
The InChIKey is BYYQMGWZFXSROF-RMEBNNNOSA-N. The full InChI is InChI=1S/C15H26O4/c1-9(2)15(19)11-5-4-10(8-16)6-7-14(11,3)12(17)13(15)18/h6,9,11-13,16-19H,4-5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m0/s1.
What are the key properties of (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol?
(1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol has a molecular weight of 270.37 g/mol, XLogP of 0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aS,8aS)-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol is sourced from PubChem (CID 170989788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).