benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate

C15H20O7 — CID 122403648

IUPACbenzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](OC)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O7/c1-19-12-10(16)11(17)15(20-2)22-13(12)14(18)21-8-9-6-4-3-5-7-9/h3-7,10-13,15-17H,8H2,1-2H3/t10-,11-,12+,13+,15+/m1/s1
InChIKeyTYXJSKXYACBLDN-BIGJJFBESA-N
MW312.32 g/mol
LogP-0.16
Rot. Bonds5

About benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate

benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate (PubChem CID 122403648) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
PubChem CID122403648
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namebenzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](OC)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O7/c1-19-12-10(16)11(17)15(20-2)22-13(12)14(18)21-8-9-6-4-3-5-7-9/h3-7,10-13,15-17H,8H2,1-2H3/t10-,11-,12+,13+,15+/m1/s1
InChIKeyTYXJSKXYACBLDN-BIGJJFBESA-N
XLogP-0.16
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
(2R,3S,4S,5R)-3,6-dihydroxy-5-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 68806241
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
CID 169444328
benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate
CID 10930036

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate (CID 122403648) is benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate is CO[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](OC)[C@H](O)[C@H]1O.
What is the InChIKey of benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate?
The InChIKey is TYXJSKXYACBLDN-BIGJJFBESA-N. The full InChI is InChI=1S/C15H20O7/c1-19-12-10(16)11(17)15(20-2)22-13(12)14(18)21-8-9-6-4-3-5-7-9/h3-7,10-13,15-17H,8H2,1-2H3/t10-,11-,12+,13+,15+/m1/s1.
What are the key properties of benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate?
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 122403648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).