(2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one

C16H28O6 — CID 95225010

IUPAC(2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one
SMILESCCC[C@H](O)C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@H](O)C(C)(C)C(=O)O1
InChIInChI=1S/C16H28O6/c1-4-5-10(17)8-12-9-11(18)6-7-13(19)14(20)16(2,3)15(21)22-12/h6-7,10-14,17-20H,4-5,8-9H2,1-3H3/b7-6+/t10-,11+,12+,13-,14-/m0/s1
InChIKeySGGHIPLOACRCAZ-UOPWFKHBSA-N
MW316.39 g/mol
LogP0.52
Rot. Bonds4

About (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one

(2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one (PubChem CID 95225010) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one.

Molecular Properties

Compound Name(2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one
PubChem CID95225010
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name(2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one
SMILESCCC[C@H](O)C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@H](O)C(C)(C)C(=O)O1
InChIInChI=1S/C16H28O6/c1-4-5-10(17)8-12-9-11(18)6-7-13(19)14(20)16(2,3)15(21)22-12/h6-7,10-14,17-20H,4-5,8-9H2,1-3H3/b7-6+/t10-,11+,12+,13-,14-/m0/s1
InChIKeySGGHIPLOACRCAZ-UOPWFKHBSA-N
XLogP0.52
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one with MolForge

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Related Compounds

(1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 51693978
(1S,2S,4S,6S,10S,11S)-10-chloro-6-[(2R)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 38360321
(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
CID 146682559
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 57409905
(3S,5R)-5-[(2S)-2,3-dihydroxypropyl]-3-hydroxyoxolan-2-one
CID 11769073
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
CID 157213334
(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 177431421
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
CID 162818844
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163094194

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one?
The IUPAC name of (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one (CID 95225010) is (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one.
What is the SMILES notation for (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one?
The canonical SMILES for (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one is CCC[C@H](O)C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@H](O)C(C)(C)C(=O)O1.
What is the InChIKey of (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one?
The InChIKey is SGGHIPLOACRCAZ-UOPWFKHBSA-N. The full InChI is InChI=1S/C16H28O6/c1-4-5-10(17)8-12-9-11(18)6-7-13(19)14(20)16(2,3)15(21)22-12/h6-7,10-14,17-20H,4-5,8-9H2,1-3H3/b7-6+/t10-,11+,12+,13-,14-/m0/s1.
What are the key properties of (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one?
(2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one has a molecular weight of 316.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one is sourced from PubChem (CID 95225010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).