[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate

C16H22O7 — CID 130399974

IUPAC[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
SMILESCCc1ccc(C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)cc1C
InChIInChI=1S/C16H22O7/c1-3-9-4-5-10(6-8(9)2)15(20)22-7-11-12(17)13(18)14(19)16(21)23-11/h4-6,11-14,16-19,21H,3,7H2,1-2H3/t11-,12+,13+,14-,16?/m1/s1
InChIKeyJRNMCMJARSHXLI-OFOQMZHDSA-N
MW326.35 g/mol
LogP-0.49
Rot. Bonds4

About [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate

[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate (PubChem CID 130399974) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
PubChem CID130399974
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
SMILESCCc1ccc(C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)cc1C
InChIInChI=1S/C16H22O7/c1-3-9-4-5-10(6-8(9)2)15(20)22-7-11-12(17)13(18)14(19)16(21)23-11/h4-6,11-14,16-19,21H,3,7H2,1-2H3/t11-,12+,13+,14-,16?/m1/s1
InChIKeyJRNMCMJARSHXLI-OFOQMZHDSA-N
XLogP-0.49
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate with MolForge

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Related Compounds

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
CID 74323795
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 161168989
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
CID 68978666
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
CID 3084041
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate
CID 159152878
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 [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate (CID 130399974) is [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate is CCc1ccc(C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)cc1C.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate?
The InChIKey is JRNMCMJARSHXLI-OFOQMZHDSA-N. The full InChI is InChI=1S/C16H22O7/c1-3-9-4-5-10(6-8(9)2)15(20)22-7-11-12(17)13(18)14(19)16(21)23-11/h4-6,11-14,16-19,21H,3,7H2,1-2H3/t11-,12+,13+,14-,16?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate?
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate has a molecular weight of 326.35 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate is sourced from PubChem (CID 130399974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).