[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate

C17H30O8 — CID 102367925

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate
SMILESC/C(=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCCCC(C)O
InChIInChI=1S/C17H30O8/c1-10(6-4-3-5-7-11(2)19)8-13(20)25-17-16(23)15(22)14(21)12(9-18)24-17/h8,11-12,14-19,21-23H,3-7,9H2,1-2H3/b10-8-/t11?,12-,14-,15+,16-,17+/m1/s1
InChIKeyJYRHXVRNJRAAQM-NSRGPWSASA-N
MW362.42 g/mol
LogP-0.39
Rot. Bonds9

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate (PubChem CID 102367925) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate
PubChem CID102367925
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate
SMILESC/C(=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCCCC(C)O
InChIInChI=1S/C17H30O8/c1-10(6-4-3-5-7-11(2)19)8-13(20)25-17-16(23)15(22)14(21)12(9-18)24-17/h8,11-12,14-19,21-23H,3-7,9H2,1-2H3/b10-8-/t11?,12-,14-,15+,16-,17+/m1/s1
InChIKeyJYRHXVRNJRAAQM-NSRGPWSASA-N
XLogP-0.39
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate (CID 102367925) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate is C/C(=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCCCC(C)O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate?
The InChIKey is JYRHXVRNJRAAQM-NSRGPWSASA-N. The full InChI is InChI=1S/C17H30O8/c1-10(6-4-3-5-7-11(2)19)8-13(20)25-17-16(23)15(22)14(21)12(9-18)24-17/h8,11-12,14-19,21-23H,3-7,9H2,1-2H3/b10-8-/t11?,12-,14-,15+,16-,17+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate has a molecular weight of 362.42 g/mol, XLogP of -0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-9-hydroxy-3-methyldec-2-enoate is sourced from PubChem (CID 102367925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).