[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate

C15H24O7 — CID 10615312

IUPAC[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate
SMILESC=CCCCCCC(=O)CC(=O)OC[C@@]1(O)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O7/c1-2-3-4-5-6-7-11(16)8-13(18)21-10-15(20)14(19)12(17)9-22-15/h2,12,14,17,19-20H,1,3-10H2/t12-,14+,15-/m1/s1
InChIKeyKAEKLKAVQNTWRU-VHDGCEQUSA-N
MW316.35 g/mol
LogP0.07
Rot. Bonds10

About [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate

[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate (PubChem CID 10615312) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate
PubChem CID10615312
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate
SMILESC=CCCCCCC(=O)CC(=O)OC[C@@]1(O)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O7/c1-2-3-4-5-6-7-11(16)8-13(18)21-10-15(20)14(19)12(17)9-22-15/h2,12,14,17,19-20H,1,3-10H2/t12-,14+,15-/m1/s1
InChIKeyKAEKLKAVQNTWRU-VHDGCEQUSA-N
XLogP0.07
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sorbitan, mono-10-undecenoate
CID 44150086
[(2R)-hex-5-en-2-yl] 3-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
CID 101504519
d,l-Xylitol, 1-O-undec-10-enoyl-
CID 543364
[1-(3,4-Dihydroxyoxolan-2-yl)-2-hydroxyethyl] undec-10-enoate
CID 17869620
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-undec-10-enoyloxyethyl]oxolan-3-yl] undec-10-enoate
CID 53991072
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate
CID 90402311
[2-(3,4-Dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
CID 90450759
[2-Hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] undec-10-enoate
CID 91368416
3-[(2S,4R,5S)-4-hydroxy-5-prop-2-enyloxolan-2-yl]propanoic acid
CID 129138395
Dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
CID 159016890
2-Hydroxyethyl 3-hydroxynon-8-enoate
CID 161936261
[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate
CID 10541336

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate?
The IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate (CID 10615312) is [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate is C=CCCCCCC(=O)CC(=O)OC[C@@]1(O)OC[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate?
The InChIKey is KAEKLKAVQNTWRU-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H24O7/c1-2-3-4-5-6-7-11(16)8-13(18)21-10-15(20)14(19)12(17)9-22-15/h2,12,14,17,19-20H,1,3-10H2/t12-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate?
[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate has a molecular weight of 316.35 g/mol, XLogP of 0.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate is sourced from PubChem (CID 10615312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).