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

C16H28O5 — CID 98755052

IUPAC(2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3/b10-8+/t12-,13+,14-,16+/m1/s1
InChIKeyNGMQJZCKXKTQID-QEKAVKJKSA-N
MW300.39 g/mol
LogP1.69
Rot. Bonds6

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

(2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 98755052) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID98755052
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3/b10-8+/t12-,13+,14-,16+/m1/s1
InChIKeyNGMQJZCKXKTQID-QEKAVKJKSA-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'}

Analyze (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 98755052) is (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one is CCCCCCC[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)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is NGMQJZCKXKTQID-QEKAVKJKSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3/b10-8+/t12-,13+,14-,16+/m1/s1.
What are the key properties of (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-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 (2R,3S,4S,5E,7S)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 98755052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).