(1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol

C18H34O3 — CID 59985352

IUPAC(1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol
SMILESCCCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H34O3/c1-3-5-6-7-8-10-15-16(18(21)13-17(15)20)12-11-14(19)9-4-2/h7-8,14-21H,3-6,9-13H2,1-2H3/b8-7-/t14-,15+,16+,17-,18+/m0/s1
InChIKeyJBSTUMXXEUKSPT-OYTKIONGSA-N
MW298.47 g/mol
LogP3.42
Rot. Bonds10

About (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol

(1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol (PubChem CID 59985352) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol
PubChem CID59985352
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol
SMILESCCCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H34O3/c1-3-5-6-7-8-10-15-16(18(21)13-17(15)20)12-11-14(19)9-4-2/h7-8,14-21H,3-6,9-13H2,1-2H3/b8-7-/t14-,15+,16+,17-,18+/m0/s1
InChIKeyJBSTUMXXEUKSPT-OYTKIONGSA-N
XLogP3.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol?
The IUPAC name of (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol (CID 59985352) is (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol?
The canonical SMILES for (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol is CCCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCC)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol?
The InChIKey is JBSTUMXXEUKSPT-OYTKIONGSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-5-6-7-8-10-15-16(18(21)13-17(15)20)12-11-14(19)9-4-2/h7-8,14-21H,3-6,9-13H2,1-2H3/b8-7-/t14-,15+,16+,17-,18+/m0/s1.
What are the key properties of (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol?
(1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol has a molecular weight of 298.47 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol is sourced from PubChem (CID 59985352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).