[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate

C13H20O7 — CID 10541336

IUPAC[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)OC[C@@]1(O)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C13H20O7/c1-2-3-4-5-9(14)6-11(16)19-8-13(18)12(17)10(15)7-20-13/h2,10,12,15,17-18H,1,3-8H2/t10-,12-,13+/m0/s1
InChIKeyBDKNMFNBUXOTHN-WCFLWFBJSA-N
MW288.30 g/mol
LogP-0.71
Rot. Bonds8

About [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate

[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate (PubChem CID 10541336) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate.

Molecular Properties

Compound Name[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate
PubChem CID10541336
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)OC[C@@]1(O)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C13H20O7/c1-2-3-4-5-9(14)6-11(16)19-8-13(18)12(17)10(15)7-20-13/h2,10,12,15,17-18H,1,3-8H2/t10-,12-,13+/m0/s1
InChIKeyBDKNMFNBUXOTHN-WCFLWFBJSA-N
XLogP-0.71
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.71
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
2-Hydroxyethyl 3-hydroxynon-8-enoate
CID 161936261
[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate
CID 10568265
[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate
CID 10615312
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 3-oxodec-9-enoate
CID 10781671

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate?
The IUPAC name of [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate (CID 10541336) is [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate.
What is the SMILES notation for [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate?
The canonical SMILES for [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate is C=CCCCC(=O)CC(=O)OC[C@@]1(O)OC[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate?
The InChIKey is BDKNMFNBUXOTHN-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H20O7/c1-2-3-4-5-9(14)6-11(16)19-8-13(18)12(17)10(15)7-20-13/h2,10,12,15,17-18H,1,3-8H2/t10-,12-,13+/m0/s1.
What are the key properties of [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate?
[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate has a molecular weight of 288.30 g/mol, XLogP of -0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate is sourced from PubChem (CID 10541336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).