methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate

C30H28O9S — CID 131700496

IUPACmethyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
SMILESCCS[C@@H]1OC(C(=O)OC)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H28O9S/c1-3-40-30-25(38-28(33)21-17-11-6-12-18-21)23(37-27(32)20-15-9-5-10-16-20)22(24(39-30)29(34)35-2)36-26(31)19-13-7-4-8-14-19/h4-18,22-25,30H,3H2,1-2H3/t22-,23?,24?,25?,30-/m0/s1
InChIKeySIKVBXANIMEERD-KTAZTBJCSA-N
MW564.61 g/mol
LogP4.31
Rot. Bonds9

About methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate

methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate (PubChem CID 131700496) has the molecular formula C30H28O9S and a molecular weight of 564.61 g/mol. Its IUPAC name is methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
PubChem CID131700496
Molecular FormulaC30H28O9S
Molecular Weight564.61 g/mol
Exact Mass564.15
IUPAC Namemethyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
SMILESCCS[C@@H]1OC(C(=O)OC)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H28O9S/c1-3-40-30-25(38-28(33)21-17-11-6-12-18-21)23(37-27(32)20-15-9-5-10-16-20)22(24(39-30)29(34)35-2)36-26(31)19-13-7-4-8-14-19/h4-18,22-25,30H,3H2,1-2H3/t22-,23?,24?,25?,30-/m0/s1
InChIKeySIKVBXANIMEERD-KTAZTBJCSA-N
XLogP4.31
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 10789545
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 102071523
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 101383912
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate (CID 131700496) is methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate is CCS[C@@H]1OC(C(=O)OC)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
The InChIKey is SIKVBXANIMEERD-KTAZTBJCSA-N. The full InChI is InChI=1S/C30H28O9S/c1-3-40-30-25(38-28(33)21-17-11-6-12-18-21)23(37-27(32)20-15-9-5-10-16-20)22(24(39-30)29(34)35-2)36-26(31)19-13-7-4-8-14-19/h4-18,22-25,30H,3H2,1-2H3/t22-,23?,24?,25?,30-/m0/s1.
What are the key properties of methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate has a molecular weight of 564.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 131700496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).