(3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol

C15H22O2 — CID 10633479

IUPAC(3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol
SMILESC=C1CC[C@H]2C(=C)CC[C@@H](C(=C)CO)[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O2/c1-9-4-7-13(11(3)8-16)15(17)14-10(2)5-6-12(9)14/h12-17H,1-8H2/t12-,13-,14-,15-/m0/s1
InChIKeyWKISBWAEMCVJQO-AJNGGQMLSA-N
MW234.34 g/mol
LogP2.44
Rot. Bonds2

About (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol

(3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol (PubChem CID 10633479) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol.

Molecular Properties

Compound Name(3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol
PubChem CID10633479
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol
SMILESC=C1CC[C@H]2C(=C)CC[C@@H](C(=C)CO)[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O2/c1-9-4-7-13(11(3)8-16)15(17)14-10(2)5-6-12(9)14/h12-17H,1-8H2/t12-,13-,14-,15-/m0/s1
InChIKeyWKISBWAEMCVJQO-AJNGGQMLSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.44
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 (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol?
The IUPAC name of (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol (CID 10633479) is (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol.
What is the SMILES notation for (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol?
The canonical SMILES for (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol is C=C1CC[C@H]2C(=C)CC[C@@H](C(=C)CO)[C@H](O)[C@@H]12.
What is the InChIKey of (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol?
The InChIKey is WKISBWAEMCVJQO-AJNGGQMLSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-7-13(11(3)8-16)15(17)14-10(2)5-6-12(9)14/h12-17H,1-8H2/t12-,13-,14-,15-/m0/s1.
What are the key properties of (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol?
(3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol has a molecular weight of 234.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol is sourced from PubChem (CID 10633479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).