methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate

C27H28O12 — CID 98061119

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](O)(c2ccccc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H28O12/c1-15(28)36-21-22(37-16(2)29)24(38-17(3)30)27(33,39-23(21)26(32)34-4)20-13-9-8-12-19(20)25(31)35-14-18-10-6-5-7-11-18/h5-13,21-24,33H,14H2,1-4H3/t21-,22-,23-,24+,27-/m0/s1
InChIKeyMCUQRMLHLRQNSX-CPASSRBFSA-N
MW544.51 g/mol
LogP1.56
Rot. Bonds8

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate (PubChem CID 98061119) has the molecular formula C27H28O12 and a molecular weight of 544.51 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate
PubChem CID98061119
Molecular FormulaC27H28O12
Molecular Weight544.51 g/mol
Exact Mass544.16
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](O)(c2ccccc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H28O12/c1-15(28)36-21-22(37-16(2)29)24(38-17(3)30)27(33,39-23(21)26(32)34-4)20-13-9-8-12-19(20)25(31)35-14-18-10-6-5-7-11-18/h5-13,21-24,33H,14H2,1-4H3/t21-,22-,23-,24+,27-/m0/s1
InChIKeyMCUQRMLHLRQNSX-CPASSRBFSA-N
XLogP1.56
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
CID 71013931
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 102063357
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid
CID 142216375
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate
CID 69197767
methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555
benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate
CID 59010997
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate (CID 98061119) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@](O)(c2ccccc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate?
The InChIKey is MCUQRMLHLRQNSX-CPASSRBFSA-N. The full InChI is InChI=1S/C27H28O12/c1-15(28)36-21-22(37-16(2)29)24(38-17(3)30)27(33,39-23(21)26(32)34-4)20-13-9-8-12-19(20)25(31)35-14-18-10-6-5-7-11-18/h5-13,21-24,33H,14H2,1-4H3/t21-,22-,23-,24+,27-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate has a molecular weight of 544.51 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate is sourced from PubChem (CID 98061119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).