4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate

C12H18O9 — CID 101332396

IUPAC4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
SMILESC=COC(=O)CCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18O9/c1-2-19-7(13)3-4-8(14)20-5-6-9(15)10(16)11(17)12(18)21-6/h2,6,9-12,15-18H,1,3-5H2/t6-,9+,10+,11-,12+/m1/s1
InChIKeyWYVVQXGIBULELB-BVWHHUJWSA-N
MW306.27 g/mol
LogP-2.20
Rot. Bonds6

About 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate

4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate (PubChem CID 101332396) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
PubChem CID101332396
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
SMILESC=COC(=O)CCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18O9/c1-2-19-7(13)3-4-8(14)20-5-6-9(15)10(16)11(17)12(18)21-6/h2,6,9-12,15-18H,1,3-5H2/t6-,9+,10+,11-,12+/m1/s1
InChIKeyWYVVQXGIBULELB-BVWHHUJWSA-N
XLogP-2.20
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate with MolForge

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Related Compounds

4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 102410329
6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate
CID 102185269
methane;(3,4,5,6-tetrahydroxyoxan-2-yl)methyl prop-2-enoate
CID 161366700
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl 4-(dimethylamino)butanoate
CID 175101897
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290

Frequently Asked Questions

What is the IUPAC name of 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The IUPAC name of 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate (CID 101332396) is 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The canonical SMILES for 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate is C=COC(=O)CCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The InChIKey is WYVVQXGIBULELB-BVWHHUJWSA-N. The full InChI is InChI=1S/C12H18O9/c1-2-19-7(13)3-4-8(14)20-5-6-9(15)10(16)11(17)12(18)21-6/h2,6,9-12,15-18H,1,3-5H2/t6-,9+,10+,11-,12+/m1/s1.
What are the key properties of 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate has a molecular weight of 306.27 g/mol, XLogP of -2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 101332396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).