2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol

C15H26O2 — CID 71101587

IUPAC2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol
SMILESC[C@@H]1CC[C@H]2C1=C[C@H](C(C)(O)CO)CC[C@H]2C
InChIInChI=1S/C15H26O2/c1-10-4-6-12(15(3,17)9-16)8-14-11(2)5-7-13(10)14/h8,10-13,16-17H,4-7,9H2,1-3H3/t10-,11-,12-,13-,15?/m1/s1
InChIKeyHPIKFWIDHCWTLO-DVKSKCSOSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds2

About 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol

2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol (PubChem CID 71101587) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol.

Molecular Properties

Compound Name2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol
PubChem CID71101587
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol
SMILESC[C@@H]1CC[C@H]2C1=C[C@H](C(C)(O)CO)CC[C@H]2C
InChIInChI=1S/C15H26O2/c1-10-4-6-12(15(3,17)9-16)8-14-11(2)5-7-13(10)14/h8,10-13,16-17H,4-7,9H2,1-3H3/t10-,11-,12-,13-,15?/m1/s1
InChIKeyHPIKFWIDHCWTLO-DVKSKCSOSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol?
The IUPAC name of 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol (CID 71101587) is 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol.
What is the SMILES notation for 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol?
The canonical SMILES for 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol is C[C@@H]1CC[C@H]2C1=C[C@H](C(C)(O)CO)CC[C@H]2C.
What is the InChIKey of 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol?
The InChIKey is HPIKFWIDHCWTLO-DVKSKCSOSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-4-6-12(15(3,17)9-16)8-14-11(2)5-7-13(10)14/h8,10-13,16-17H,4-7,9H2,1-3H3/t10-,11-,12-,13-,15?/m1/s1.
What are the key properties of 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol?
2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol is sourced from PubChem (CID 71101587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).