[(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate

C27H40O9S — CID 21334763

IUPAC[(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@](O)(S(=O)c2ccccc2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H40O9S/c1-16-18(33-21(28)24(2,3)4)19(34-22(29)25(5,6)7)20(35-23(30)26(8,9)10)27(31,36-16)37(32)17-14-12-11-13-15-17/h11-16,18-20,31H,1-10H3/t16-,18+,19+,20-,27-,37?/m0/s1
InChIKeySAHPIOJCEZBEFI-KAKZBHDASA-N
MW540.68 g/mol
LogP3.73
Rot. Bonds5

About [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 21334763) has the molecular formula C27H40O9S and a molecular weight of 540.68 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID21334763
Molecular FormulaC27H40O9S
Molecular Weight540.68 g/mol
Exact Mass540.24
IUPAC Name[(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@](O)(S(=O)c2ccccc2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H40O9S/c1-16-18(33-21(28)24(2,3)4)19(34-22(29)25(5,6)7)20(35-23(30)26(8,9)10)27(31,36-16)37(32)17-14-12-11-13-15-17/h11-16,18-20,31H,1-10H3/t16-,18+,19+,20-,27-,37?/m0/s1
InChIKeySAHPIOJCEZBEFI-KAKZBHDASA-N
XLogP3.73
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 21334763) is [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate is C[C@@H]1O[C@](O)(S(=O)c2ccccc2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SAHPIOJCEZBEFI-KAKZBHDASA-N. The full InChI is InChI=1S/C27H40O9S/c1-16-18(33-21(28)24(2,3)4)19(34-22(29)25(5,6)7)20(35-23(30)26(8,9)10)27(31,36-16)37(32)17-14-12-11-13-15-17/h11-16,18-20,31H,1-10H3/t16-,18+,19+,20-,27-,37?/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
[(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 540.68 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 21334763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).