(3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol

C13H22O2 — CID 10822359

IUPAC(3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
SMILESOC/C=C/[C@H]1CC[C@H]2CCCCC[C@]21O
InChIInChI=1S/C13H22O2/c14-10-4-6-12-8-7-11-5-2-1-3-9-13(11,12)15/h4,6,11-12,14-15H,1-3,5,7-10H2/b6-4+/t11-,12+,13+/m1/s1
InChIKeyXUODZWPCHGUWFD-IEZGYGFOSA-N
MW210.32 g/mol
LogP2.26
Rot. Bonds2

About (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol

(3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol (PubChem CID 10822359) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
PubChem CID10822359
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
SMILESOC/C=C/[C@H]1CC[C@H]2CCCCC[C@]21O
InChIInChI=1S/C13H22O2/c14-10-4-6-12-8-7-11-5-2-1-3-9-13(11,12)15/h4,6,11-12,14-15H,1-3,5,7-10H2/b6-4+/t11-,12+,13+/m1/s1
InChIKeyXUODZWPCHGUWFD-IEZGYGFOSA-N
XLogP2.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.26
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 (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The IUPAC name of (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol (CID 10822359) is (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol.
What is the SMILES notation for (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The canonical SMILES for (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol is OC/C=C/[C@H]1CC[C@H]2CCCCC[C@]21O.
What is the InChIKey of (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The InChIKey is XUODZWPCHGUWFD-IEZGYGFOSA-N. The full InChI is InChI=1S/C13H22O2/c14-10-4-6-12-8-7-11-5-2-1-3-9-13(11,12)15/h4,6,11-12,14-15H,1-3,5,7-10H2/b6-4+/t11-,12+,13+/m1/s1.
What are the key properties of (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
(3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol has a molecular weight of 210.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aR)-3-[(E)-3-hydroxyprop-1-enyl]-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol is sourced from PubChem (CID 10822359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).