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

C17H30O6 — CID 170988347

IUPAC(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCC(O)CCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C17H30O6/c1-2-3-5-12(18)6-4-7-15-17(22)14(20)10-8-13(19)9-11-16(21)23-15/h8,10,12-15,17-20,22H,2-7,9,11H2,1H3/b10-8+/t12?,13-,14+,15-,17+/m1/s1
InChIKeyKMYCLKAHNQOXIB-HKLLDEHPSA-N
MW330.42 g/mol
LogP1.05
Rot. Bonds7

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

(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 170988347) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID170988347
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCC(O)CCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C17H30O6/c1-2-3-5-12(18)6-4-7-15-17(22)14(20)10-8-13(19)9-11-16(21)23-15/h8,10,12-15,17-20,22H,2-7,9,11H2,1H3/b10-8+/t12?,13-,14+,15-,17+/m1/s1
InChIKeyKMYCLKAHNQOXIB-HKLLDEHPSA-N
XLogP1.05
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Arlacel
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Herbarumin Ii
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Stagonolide B
CID 24770095
(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
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Sorbitol 1-monooleate
CID 45268273
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Herbarumin I
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CID 156595034

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 170988347) is (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-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-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one is CCCCC(O)CCC[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-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is KMYCLKAHNQOXIB-HKLLDEHPSA-N. The full InChI is InChI=1S/C17H30O6/c1-2-3-5-12(18)6-4-7-15-17(22)14(20)10-8-13(19)9-11-16(21)23-15/h8,10,12-15,17-20,22H,2-7,9,11H2,1H3/b10-8+/t12?,13-,14+,15-,17+/m1/s1.
What are the key properties of (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 330.42 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5E,7S)-3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 170988347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).