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

C29H28O8S — CID 74889654

IUPAC[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)23(30)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/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23+,24+,25-,29+/m1/s1
InChIKeyLBGUMRQZNXDISS-HGQALCJKSA-N
MW536.60 g/mol
LogP4.13
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 74889654) has the molecular formula C29H28O8S and a molecular weight of 536.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
PubChem CID74889654
Molecular FormulaC29H28O8S
Molecular Weight536.60 g/mol
Exact Mass536.15
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)23(30)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/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23+,24+,25-,29+/m1/s1
InChIKeyLBGUMRQZNXDISS-HGQALCJKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate (CID 74889654) is [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is LBGUMRQZNXDISS-HGQALCJKSA-N. The full InChI is InChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)23(30)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/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23+,24+,25-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl 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)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 74889654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).