(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C14H24O5 — CID 170988346

IUPAC(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24O5/c1-2-3-4-5-12-14(18)11(16)8-6-10(15)7-9-13(17)19-12/h6,8,10-12,14-16,18H,2-5,7,9H2,1H3/b8-6+/t10-,11+,12-,14+/m1/s1
InChIKeyGCUVQXPQQSSMDW-XGXGCATBSA-N
MW272.34 g/mol
LogP0.91
Rot. Bonds4

About (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 170988346) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID170988346
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24O5/c1-2-3-4-5-12-14(18)11(16)8-6-10(15)7-9-13(17)19-12/h6,8,10-12,14-16,18H,2-5,7,9H2,1H3/b8-6+/t10-,11+,12-,14+/m1/s1
InChIKeyGCUVQXPQQSSMDW-XGXGCATBSA-N
XLogP0.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 170988346) is (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is GCUVQXPQQSSMDW-XGXGCATBSA-N. The full InChI is InChI=1S/C14H24O5/c1-2-3-4-5-12-14(18)11(16)8-6-10(15)7-9-13(17)19-12/h6,8,10-12,14-16,18H,2-5,7,9H2,1H3/b8-6+/t10-,11+,12-,14+/m1/s1.
What are the key properties of (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 272.34 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 170988346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).