methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate

C28H30O13 — CID 163851383

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(=O)OCc3ccccc3)cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O13/c1-15(29)37-22-23(38-16(2)30)25(39-17(3)31)28(41-24(22)27(33)35-5)40-20-12-11-19(13-21(20)34-4)26(32)36-14-18-9-7-6-8-10-18/h6-13,22-25,28H,14H2,1-5H3/t22-,23-,24-,25+,28+/m0/s1
InChIKeyLUYYODVNWPGRDY-XOJGLMOTSA-N
MW574.54 g/mol
LogP2.12
Rot. Bonds10

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate (PubChem CID 163851383) has the molecular formula C28H30O13 and a molecular weight of 574.54 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
PubChem CID163851383
Molecular FormulaC28H30O13
Molecular Weight574.54 g/mol
Exact Mass574.17
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(=O)OCc3ccccc3)cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O13/c1-15(29)37-22-23(38-16(2)30)25(39-17(3)31)28(41-24(22)27(33)35-5)40-20-12-11-19(13-21(20)34-4)26(32)36-14-18-9-7-6-8-10-18/h6-13,22-25,28H,14H2,1-5H3/t22-,23-,24-,25+,28+/m0/s1
InChIKeyLUYYODVNWPGRDY-XOJGLMOTSA-N
XLogP2.12
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 163428458
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
CID 71315397
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
CID 11571404
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate (CID 163851383) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C(=O)OCc3ccccc3)cc2OC)[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-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The InChIKey is LUYYODVNWPGRDY-XOJGLMOTSA-N. The full InChI is InChI=1S/C28H30O13/c1-15(29)37-22-23(38-16(2)30)25(39-17(3)31)28(41-24(22)27(33)35-5)40-20-12-11-19(13-21(20)34-4)26(32)36-14-18-9-7-6-8-10-18/h6-13,22-25,28H,14H2,1-5H3/t22-,23-,24-,25+,28+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate has a molecular weight of 574.54 g/mol, XLogP of 2.12, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate is sourced from PubChem (CID 163851383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).