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

C29H26O8S — CID 14520416

IUPAC[(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C29H26O8S/c1-2-38-29-23(30)25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)22(35-29)18-34-26(31)19-12-6-3-7-13-19/h3-17,22,24-25,29H,2,18H2,1H3/t22-,24-,25-,29+/m1/s1
InChIKeyYAPFIHYTNDTVBM-UUUUBVMTSA-N
MW534.59 g/mol
LogP4.34
Rot. Bonds9

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

[(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate (PubChem CID 14520416) has the molecular formula C29H26O8S and a molecular weight of 534.59 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate
PubChem CID14520416
Molecular FormulaC29H26O8S
Molecular Weight534.59 g/mol
Exact Mass534.13
IUPAC Name[(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C29H26O8S/c1-2-38-29-23(30)25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)22(35-29)18-34-26(31)19-12-6-3-7-13-19/h3-17,22,24-25,29H,2,18H2,1H3/t22-,24-,25-,29+/m1/s1
InChIKeyYAPFIHYTNDTVBM-UUUUBVMTSA-N
XLogP4.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate (CID 14520416) is [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate?
The InChIKey is YAPFIHYTNDTVBM-UUUUBVMTSA-N. The full InChI is InChI=1S/C29H26O8S/c1-2-38-29-23(30)25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)22(35-29)18-34-26(31)19-12-6-3-7-13-19/h3-17,22,24-25,29H,2,18H2,1H3/t22-,24-,25-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate?
[(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate has a molecular weight of 534.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate is sourced from PubChem (CID 14520416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).