(1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol

C15H26O2 — CID 46217965

IUPAC(1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
SMILESC=C(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H26O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10,12-14,16-17H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15-/m1/s1
InChIKeyGOYUTIALMJBQCT-MYBUGEPTSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds2

About (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol

(1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol (PubChem CID 46217965) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
PubChem CID46217965
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
SMILESC=C(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H26O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10,12-14,16-17H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15-/m1/s1
InChIKeyGOYUTIALMJBQCT-MYBUGEPTSA-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'}

Analyze (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol with MolForge

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Launch Full Analysis

Related Compounds

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CID 145977651
Schisanwilsonene A
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(2aS,4R,5aR,8S,8aR,8bS)-2,8-dimethyl-5-methylidene-3,4,5a,6,7,8,8a,8b-octahydro-2aH-cyclobuta[e]azulen-4-ol
CID 21579285
(-)-Pogostol
CID 101574754
(1S,3aS,4R,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
CID 21581811
(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydroazulene-3a,8-diol
CID 145978134
1,4-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
CID 91747158

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
The IUPAC name of (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol (CID 46217965) is (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol.
What is the SMILES notation for (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
The canonical SMILES for (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol is C=C(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@H](C)[C@H]2C1.
What is the InChIKey of (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
The InChIKey is GOYUTIALMJBQCT-MYBUGEPTSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10,12-14,16-17H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
(1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol 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 (1R,3aS,4R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol is sourced from PubChem (CID 46217965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).