(1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol

C15H26O4 — CID 146682414

IUPAC(1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol
SMILESCC(C)C1=C[C@H]2[C@@H]([C@@H](O)C[C@H]2C)[C@](O)(CO)C[C@H]1O
InChIInChI=1S/C15H26O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-14,16-19H,4,6-7H2,1-3H3/t9-,11-,12+,13-,14+,15-/m1/s1
InChIKeyAXHRWXQRFXBANS-XGNAHEHESA-N
MW270.37 g/mol
LogP0.69
Rot. Bonds2

About (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol

(1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol (PubChem CID 146682414) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol.

Molecular Properties

Compound Name(1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol
PubChem CID146682414
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol
SMILESCC(C)C1=C[C@H]2[C@@H]([C@@H](O)C[C@H]2C)[C@](O)(CO)C[C@H]1O
InChIInChI=1S/C15H26O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-14,16-19H,4,6-7H2,1-3H3/t9-,11-,12+,13-,14+,15-/m1/s1
InChIKeyAXHRWXQRFXBANS-XGNAHEHESA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-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 (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol?
The IUPAC name of (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol (CID 146682414) is (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol.
What is the SMILES notation for (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol?
The canonical SMILES for (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol is CC(C)C1=C[C@H]2[C@@H]([C@@H](O)C[C@H]2C)[C@](O)(CO)C[C@H]1O.
What is the InChIKey of (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol?
The InChIKey is AXHRWXQRFXBANS-XGNAHEHESA-N. The full InChI is InChI=1S/C15H26O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-14,16-19H,4,6-7H2,1-3H3/t9-,11-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol?
(1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol has a molecular weight of 270.37 g/mol, XLogP of 0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol is sourced from PubChem (CID 146682414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).