[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

C27H27NO9S — CID 10962586

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H27NO9S/c1-14-9-11-18(12-10-14)38-27-22(28-25(32)19-7-5-6-8-20(19)26(28)33)24(36-17(4)31)23(35-16(3)30)21(37-27)13-34-15(2)29/h5-12,21-24,27H,13H2,1-4H3/t21-,22-,23-,24-,27+/m1/s1
InChIKeyIEQRPFJNXLGFMZ-PMYGBKNJSA-N
MW541.58 g/mol
LogP2.90
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 10962586) has the molecular formula C27H27NO9S and a molecular weight of 541.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID10962586
Molecular FormulaC27H27NO9S
Molecular Weight541.58 g/mol
Exact Mass541.14
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H27NO9S/c1-14-9-11-18(12-10-14)38-27-22(28-25(32)19-7-5-6-8-20(19)26(28)33)24(36-17(4)31)23(35-16(3)30)21(37-27)13-34-15(2)29/h5-12,21-24,27H,13H2,1-4H3/t21-,22-,23-,24-,27+/m1/s1
InChIKeyIEQRPFJNXLGFMZ-PMYGBKNJSA-N
XLogP2.90
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (CID 10962586) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is IEQRPFJNXLGFMZ-PMYGBKNJSA-N. The full InChI is InChI=1S/C27H27NO9S/c1-14-9-11-18(12-10-14)38-27-22(28-25(32)19-7-5-6-8-20(19)26(28)33)24(36-17(4)31)23(35-16(3)30)21(37-27)13-34-15(2)29/h5-12,21-24,27H,13H2,1-4H3/t21-,22-,23-,24-,27+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 541.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10962586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).