[(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate

C32H32O8S — CID 163430128

IUPAC[(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate
SMILESCC(=O)OCC1OC2(Sc3ccc(C)cc3)C[C@@]2(OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C32H32O8S/c1-21-14-16-26(17-15-21)41-32-20-31(32,40-30(35)25-12-8-5-9-13-25)29(37-18-24-10-6-4-7-11-24)28(38-23(3)34)27(39-32)19-36-22(2)33/h4-17,27-29H,18-20H2,1-3H3/t27?,28-,29?,31-,32?/m1/s1
InChIKeyAPTPJUYWIMODJX-LVXNWIRHSA-N
MW576.67 g/mol
LogP5.26
Rot. Bonds10

About [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate

[(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate (PubChem CID 163430128) has the molecular formula C32H32O8S and a molecular weight of 576.67 g/mol. Its IUPAC name is [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate.

Molecular Properties

Compound Name[(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate
PubChem CID163430128
Molecular FormulaC32H32O8S
Molecular Weight576.67 g/mol
Exact Mass576.18
IUPAC Name[(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate
SMILESCC(=O)OCC1OC2(Sc3ccc(C)cc3)C[C@@]2(OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C32H32O8S/c1-21-14-16-26(17-15-21)41-32-20-31(32,40-30(35)25-12-8-5-9-13-25)29(37-18-24-10-6-4-7-11-24)28(38-23(3)34)27(39-32)19-36-22(2)33/h4-17,27-29H,18-20H2,1-3H3/t27?,28-,29?,31-,32?/m1/s1
InChIKeyAPTPJUYWIMODJX-LVXNWIRHSA-N
XLogP5.26
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate with MolForge

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Related Compounds

[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 71739404
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
CID 132577651

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate?
The IUPAC name of [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate (CID 163430128) is [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate.
What is the SMILES notation for [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate?
The canonical SMILES for [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate is CC(=O)OCC1OC2(Sc3ccc(C)cc3)C[C@@]2(OC(=O)c2ccccc2)C(OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate?
The InChIKey is APTPJUYWIMODJX-LVXNWIRHSA-N. The full InChI is InChI=1S/C32H32O8S/c1-21-14-16-26(17-15-21)41-32-20-31(32,40-30(35)25-12-8-5-9-13-25)29(37-18-24-10-6-4-7-11-24)28(38-23(3)34)27(39-32)19-36-22(2)33/h4-17,27-29H,18-20H2,1-3H3/t27?,28-,29?,31-,32?/m1/s1.
What are the key properties of [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate?
[(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate has a molecular weight of 576.67 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R)-4-acetyloxy-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-oxabicyclo[4.1.0]heptan-6-yl] benzoate is sourced from PubChem (CID 163430128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).