methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate

C28H40O9S — CID 11467013

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C28H40O9S/c1-26(2,3)23(30)35-17-18(36-24(31)27(4,5)6)20(37-25(32)28(7,8)9)22(34-19(17)21(29)33-10)38-16-14-12-11-13-15-16/h11-15,17-20,22H,1-10H3/t17-,18-,19-,20+,22-/m0/s1
InChIKeyPOVKXESLIZQQEW-UERWRGBPSA-N
MW552.69 g/mol
LogP4.55
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 11467013) has the molecular formula C28H40O9S and a molecular weight of 552.69 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
PubChem CID11467013
Molecular FormulaC28H40O9S
Molecular Weight552.69 g/mol
Exact Mass552.24
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C28H40O9S/c1-26(2,3)23(30)35-17-18(36-24(31)27(4,5)6)20(37-25(32)28(7,8)9)22(34-19(17)21(29)33-10)38-16-14-12-11-13-15-16/h11-15,17-20,22H,1-10H3/t17-,18-,19-,20+,22-/m0/s1
InChIKeyPOVKXESLIZQQEW-UERWRGBPSA-N
XLogP4.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate
CID 100998841
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 11466587
methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 154776188
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate
CID 11730623
[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
CID 11292708
[(2R,3R,3aR,6R,7R,7aS)-7-azido-6-methoxy-2-phenylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl] 2,2-dimethylpropanoate
CID 102574170
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)-3-hydroxyoxan-2-yl]methyl benzoate
CID 14215274
[(4aR,6S,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 102438610
[(2S,4aR,6S,7R,8S,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 10984609

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate (CID 11467013) is methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is POVKXESLIZQQEW-UERWRGBPSA-N. The full InChI is InChI=1S/C28H40O9S/c1-26(2,3)23(30)35-17-18(36-24(31)27(4,5)6)20(37-25(32)28(7,8)9)22(34-19(17)21(29)33-10)38-16-14-12-11-13-15-16/h11-15,17-20,22H,1-10H3/t17-,18-,19-,20+,22-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 552.69 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 11467013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).