(2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C15H26O5 — CID 53307440

IUPAC(2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESC[C@H](O)CCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O
InChIInChI=1S/C15H26O5/c1-10(16)6-5-9-14-13(18)8-4-3-7-12(17)11(2)15(19)20-14/h3,7,10-14,16-18H,4-6,8-9H2,1-2H3/b7-3+/t10-,11+,12+,13-,14+/m0/s1
InChIKeyATNGVHJGYIWYSL-BSJDXJPLSA-N
MW286.37 g/mol
LogP1.16
Rot. Bonds4

About (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

(2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 53307440) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID53307440
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESC[C@H](O)CCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O
InChIInChI=1S/C15H26O5/c1-10(16)6-5-9-14-13(18)8-4-3-7-12(17)11(2)15(19)20-14/h3,7,10-14,16-18H,4-6,8-9H2,1-2H3/b7-3+/t10-,11+,12+,13-,14+/m0/s1
InChIKeyATNGVHJGYIWYSL-BSJDXJPLSA-N
XLogP1.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 53307440) is (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is C[C@H](O)CCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O.
What is the InChIKey of (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is ATNGVHJGYIWYSL-BSJDXJPLSA-N. The full InChI is InChI=1S/C15H26O5/c1-10(16)6-5-9-14-13(18)8-4-3-7-12(17)11(2)15(19)20-14/h3,7,10-14,16-18H,4-6,8-9H2,1-2H3/b7-3+/t10-,11+,12+,13-,14+/m0/s1.
What are the key properties of (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 286.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6E,8R,9R)-3,8-dihydroxy-2-[(4S)-4-hydroxypentyl]-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 53307440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).