[4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate

C26H30O8S2 — CID 88621942

IUPAC[4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(OC(C)=O)c(SSc2c(C)c(OC(C)=O)c(C)c(C)c2OC(C)=O)c1C
InChIInChI=1S/C26H30O8S2/c1-11-13(3)23(33-19(9)29)25(15(5)21(11)31-17(7)27)35-36-26-16(6)22(32-18(8)28)12(2)14(4)24(26)34-20(10)30/h1-10H3
InChIKeyVHPSQSVHZHFMCT-UHFFFAOYSA-N
MW534.65 g/mol
LogP6.04
Rot. Bonds7

About [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate

[4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate (PubChem CID 88621942) has the molecular formula C26H30O8S2 and a molecular weight of 534.65 g/mol. Its IUPAC name is [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate
PubChem CID88621942
Molecular FormulaC26H30O8S2
Molecular Weight534.65 g/mol
Exact Mass534.14
IUPAC Name[4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(OC(C)=O)c(SSc2c(C)c(OC(C)=O)c(C)c(C)c2OC(C)=O)c1C
InChIInChI=1S/C26H30O8S2/c1-11-13(3)23(33-19(9)29)25(15(5)21(11)31-17(7)27)35-36-26-16(6)22(32-18(8)28)12(2)14(4)24(26)34-20(10)30/h1-10H3
InChIKeyVHPSQSVHZHFMCT-UHFFFAOYSA-N
XLogP6.04
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate?
The IUPAC name of [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate (CID 88621942) is [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate?
The canonical SMILES for [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)c(C)c(OC(C)=O)c(SSc2c(C)c(OC(C)=O)c(C)c(C)c2OC(C)=O)c1C.
What is the InChIKey of [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate?
The InChIKey is VHPSQSVHZHFMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8S2/c1-11-13(3)23(33-19(9)29)25(15(5)21(11)31-17(7)27)35-36-26-16(6)22(32-18(8)28)12(2)14(4)24(26)34-20(10)30/h1-10H3.
What are the key properties of [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate?
[4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate has a molecular weight of 534.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate is sourced from PubChem (CID 88621942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).