(4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one

C16H28O5 — CID 135017379

IUPAC(4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC[C@H](O)C1C/C=C/[C@@H](O)[C@H](O)CCC(=O)O1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-7-14(19)15-9-6-8-12(17)13(18)10-11-16(20)21-15/h6,8,12-15,17-19H,2-5,7,9-11H2,1H3/b8-6+/t12-,13-,14+,15?/m1/s1
InChIKeyHHNHCHFCIRNIDA-MBGCVLNQSA-N
MW300.39 g/mol
LogP1.69
Rot. Bonds6

About (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one

(4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 135017379) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID135017379
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC[C@H](O)C1C/C=C/[C@@H](O)[C@H](O)CCC(=O)O1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-7-14(19)15-9-6-8-12(17)13(18)10-11-16(20)21-15/h6,8,12-15,17-19H,2-5,7,9-11H2,1H3/b8-6+/t12-,13-,14+,15?/m1/s1
InChIKeyHHNHCHFCIRNIDA-MBGCVLNQSA-N
XLogP1.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.69
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 (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 135017379) is (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one is CCCCCC[C@H](O)C1C/C=C/[C@@H](O)[C@H](O)CCC(=O)O1.
What is the InChIKey of (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is HHNHCHFCIRNIDA-MBGCVLNQSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-7-14(19)15-9-6-8-12(17)13(18)10-11-16(20)21-15/h6,8,12-15,17-19H,2-5,7,9-11H2,1H3/b8-6+/t12-,13-,14+,15?/m1/s1.
What are the key properties of (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one?
(4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 300.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 135017379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).