[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate

C29H28O8S — CID 11016957

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)23(22(18-30)34-29)35-26(31)19-12-6-3-7-13-19/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23-,24+,25-,29+/m1/s1
InChIKeyPYWMPKYQOUDVQQ-YVXTWPRQSA-N
MW536.60 g/mol
LogP4.13
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 11016957) has the molecular formula C29H28O8S and a molecular weight of 536.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID11016957
Molecular FormulaC29H28O8S
Molecular Weight536.60 g/mol
Exact Mass536.15
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)23(22(18-30)34-29)35-26(31)19-12-6-3-7-13-19/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23-,24+,25-,29+/m1/s1
InChIKeyPYWMPKYQOUDVQQ-YVXTWPRQSA-N
XLogP4.13
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

1,6-Di-O-benzoylhexitol
CID 23653
Piperenol A
CID 14890277
methyl 4-[[(1R,2S,3S,4R)-5-benzyloxy-1-(benzyloxymethyl)-2,3-dihydroxy-4-[(4-methoxycarbonylphenyl)methoxy]pentoxy]methyl]benzoate
CID 3011267
methyl 4-[[(2R,3S,4S,5R)-2,5-dibenzyloxy-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]hexoxy]methyl]benzoate
CID 3011282
4-({[(2R,3S,4S,5R)-2,5-bis(benzyloxy)-6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxyhexyl]oxy}methyl)benzoic acid
CID 3011283
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
5-Cyclohexene-1,2,3,4-tetrol, 5-((benzoyloxy)methyl)-, 3-benzoate, (1R,2S,3R,4S)-
CID 14890278
Piperenol A triacetate
CID 14890279
Piperenol B
CID 14890283
4-[[(1R,2S,3S,4R)-5-benzyloxy-1-(benzyloxymethyl)-4-[(4-carboxyphenyl)methoxy]-2,3-dihydroxy-pentoxy]methyl]benzoic acid
CID 3011268
Bis-[3-O-(3-methoxybenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25147695
[(1S,2R,5R,6S)-5,6-diacetyloxy-2-benzoyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 137645012

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 11016957) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate is CCS[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is PYWMPKYQOUDVQQ-YVXTWPRQSA-N. The full InChI is InChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)23(22(18-30)34-29)35-26(31)19-12-6-3-7-13-19/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23-,24+,25-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 536.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 11016957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).