[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C27H40O7S — CID 167566007

IUPAC[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(OC(C)=O)[C@H](Sc3ccc(C)cc3)OC(C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C27H40O7S/c1-9-22-15(3)16(4)24(31-19(7)28)26(33-22)34-23-17(5)18(6)30-27(25(23)32-20(8)29)35-21-12-10-14(2)11-13-21/h10-13,15-18,22-27H,9H2,1-8H3/t15-,16-,17-,18?,22?,23-,24?,25?,26-,27-/m0/s1
InChIKeyONTYQINUAFTQOQ-ZDBJGYEQSA-N
MW508.68 g/mol
LogP5.12
Rot. Bonds7

About [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 167566007) has the molecular formula C27H40O7S and a molecular weight of 508.68 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID167566007
Molecular FormulaC27H40O7S
Molecular Weight508.68 g/mol
Exact Mass508.25
IUPAC Name[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(OC(C)=O)[C@H](Sc3ccc(C)cc3)OC(C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C27H40O7S/c1-9-22-15(3)16(4)24(31-19(7)28)26(33-22)34-23-17(5)18(6)30-27(25(23)32-20(8)29)35-21-12-10-14(2)11-13-21/h10-13,15-18,22-27H,9H2,1-8H3/t15-,16-,17-,18?,22?,23-,24?,25?,26-,27-/m0/s1
InChIKeyONTYQINUAFTQOQ-ZDBJGYEQSA-N
XLogP5.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 167566007) is [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@@H](O[C@@H]2C(OC(C)=O)[C@H](Sc3ccc(C)cc3)OC(C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is ONTYQINUAFTQOQ-ZDBJGYEQSA-N. The full InChI is InChI=1S/C27H40O7S/c1-9-22-15(3)16(4)24(31-19(7)28)26(33-22)34-23-17(5)18(6)30-27(25(23)32-20(8)29)35-21-12-10-14(2)11-13-21/h10-13,15-18,22-27H,9H2,1-8H3/t15-,16-,17-,18?,22?,23-,24?,25?,26-,27-/m0/s1.
What are the key properties of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 508.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 167566007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).