2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol

C15H28O3 — CID 122211423

IUPAC2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol
SMILESC[C@H]1CC[C@H]2[C@@H]1C[C@@H](C(C)(O)CO)CC[C@@]2(C)O
InChIInChI=1S/C15H28O3/c1-10-4-5-13-12(10)8-11(15(3,18)9-16)6-7-14(13,2)17/h10-13,16-18H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15?/m0/s1
InChIKeyZMKAVJLNYHOIQP-SIOPTORSSA-N
MW256.39 g/mol
LogP1.94
Rot. Bonds2

About 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol

2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol (PubChem CID 122211423) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol.

Molecular Properties

Compound Name2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol
PubChem CID122211423
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol
SMILESC[C@H]1CC[C@H]2[C@@H]1C[C@@H](C(C)(O)CO)CC[C@@]2(C)O
InChIInChI=1S/C15H28O3/c1-10-4-5-13-12(10)8-11(15(3,18)9-16)6-7-14(13,2)17/h10-13,16-18H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15?/m0/s1
InChIKeyZMKAVJLNYHOIQP-SIOPTORSSA-N
XLogP1.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol 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 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol?
The IUPAC name of 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol (CID 122211423) is 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol.
What is the SMILES notation for 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol?
The canonical SMILES for 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol is C[C@H]1CC[C@H]2[C@@H]1C[C@@H](C(C)(O)CO)CC[C@@]2(C)O.
What is the InChIKey of 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol?
The InChIKey is ZMKAVJLNYHOIQP-SIOPTORSSA-N. The full InChI is InChI=1S/C15H28O3/c1-10-4-5-13-12(10)8-11(15(3,18)9-16)6-7-14(13,2)17/h10-13,16-18H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15?/m0/s1.
What are the key properties of 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol?
2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol has a molecular weight of 256.39 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol is sourced from PubChem (CID 122211423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).