(1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol

C17H30O4 — CID 13216830

IUPAC(1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
SMILESOCCCCCCCC1=C[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C17H30O4/c18-10-6-3-1-2-4-8-14-12-15(13-16(14)19)21-17-9-5-7-11-20-17/h12,15-19H,1-11,13H2/t15-,16-,17?/m0/s1
InChIKeyBVSIEHMDJSSMLE-PYNWJHIZSA-N
MW298.42 g/mol
LogP2.92
Rot. Bonds9

About (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol

(1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol (PubChem CID 13216830) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
PubChem CID13216830
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
SMILESOCCCCCCCC1=C[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C17H30O4/c18-10-6-3-1-2-4-8-14-12-15(13-16(14)19)21-17-9-5-7-11-20-17/h12,15-19H,1-11,13H2/t15-,16-,17?/m0/s1
InChIKeyBVSIEHMDJSSMLE-PYNWJHIZSA-N
XLogP2.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
The IUPAC name of (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol (CID 13216830) is (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol is OCCCCCCCC1=C[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
The InChIKey is BVSIEHMDJSSMLE-PYNWJHIZSA-N. The full InChI is InChI=1S/C17H30O4/c18-10-6-3-1-2-4-8-14-12-15(13-16(14)19)21-17-9-5-7-11-20-17/h12,15-19H,1-11,13H2/t15-,16-,17?/m0/s1.
What are the key properties of (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
(1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol has a molecular weight of 298.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol is sourced from PubChem (CID 13216830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).