10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate

C24H42O14 — CID 101240045

IUPAC10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate
SMILESC=COC(=O)CCCCCCCCC(=O)OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C24H42O14/c1-2-35-17(29)9-7-5-3-4-6-8-10-18(30)36-13-15(28)23(19(31)14(27)11-25)38-24-22(34)21(33)20(32)16(12-26)37-24/h2,14-16,19-28,31-34H,1,3-13H2/t14-,15+,16+,19+,20-,21-,22+,23+,24-/m0/s1
InChIKeyNYVMRXAIJLFTGZ-IWVBHVEWSA-N
MW554.59 g/mol
LogP-2.40
Rot. Bonds19

About 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate

10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate (PubChem CID 101240045) has the molecular formula C24H42O14 and a molecular weight of 554.59 g/mol. Its IUPAC name is 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate.

Molecular Properties

Compound Name10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate
PubChem CID101240045
Molecular FormulaC24H42O14
Molecular Weight554.59 g/mol
Exact Mass554.26
IUPAC Name10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate
SMILESC=COC(=O)CCCCCCCCC(=O)OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C24H42O14/c1-2-35-17(29)9-7-5-3-4-6-8-10-18(30)36-13-15(28)23(19(31)14(27)11-25)38-24-22(34)21(33)20(32)16(12-26)37-24/h2,14-16,19-28,31-34H,1,3-13H2/t14-,15+,16+,19+,20-,21-,22+,23+,24-/m0/s1
InChIKeyNYVMRXAIJLFTGZ-IWVBHVEWSA-N
XLogP-2.40
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 5-2.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate with MolForge

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Launch Full Analysis

Related Compounds

10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate
CID 11376109
[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate
CID 57358253
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 165358386
2,4,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 4186181
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
CID 3081214
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 139626132
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389

Frequently Asked Questions

What is the IUPAC name of 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?
The IUPAC name of 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate (CID 101240045) is 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate.
What is the SMILES notation for 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?
The canonical SMILES for 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate is C=COC(=O)CCCCCCCCC(=O)OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?
The InChIKey is NYVMRXAIJLFTGZ-IWVBHVEWSA-N. The full InChI is InChI=1S/C24H42O14/c1-2-35-17(29)9-7-5-3-4-6-8-10-18(30)36-13-15(28)23(19(31)14(27)11-25)38-24-22(34)21(33)20(32)16(12-26)37-24/h2,14-16,19-28,31-34H,1,3-13H2/t14-,15+,16+,19+,20-,21-,22+,23+,24-/m0/s1.
What are the key properties of 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?
10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate has a molecular weight of 554.59 g/mol, XLogP of -2.40, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-ethenyl 1-O-[(2R,3R,4R,5S)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate is sourced from PubChem (CID 101240045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).