1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one

C27H40O8S — CID 70115449

IUPAC1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@@](O)(C(=O)C(C)(C)C)[C@](O)(C(=O)C(C)(C)C)[C@]1(O)C(=O)C(C)(C)C
InChIInChI=1S/C27H40O8S/c1-16-25(31,18(28)22(2,3)4)27(33,20(30)24(8,9)10)26(32,19(29)23(5,6)7)21(35-16)36(34)17-14-12-11-13-15-17/h11-16,21,31-33H,1-10H3/t16-,21+,25-,26+,27+,36?/m1/s1
InChIKeyDDCCSHLPKWOPDZ-PHRYFVMHSA-N
MW524.68 g/mol
LogP2.58
Rot. Bonds5

About 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one

1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 70115449) has the molecular formula C27H40O8S and a molecular weight of 524.68 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one
PubChem CID70115449
Molecular FormulaC27H40O8S
Molecular Weight524.68 g/mol
Exact Mass524.24
IUPAC Name1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@@](O)(C(=O)C(C)(C)C)[C@](O)(C(=O)C(C)(C)C)[C@]1(O)C(=O)C(C)(C)C
InChIInChI=1S/C27H40O8S/c1-16-25(31,18(28)22(2,3)4)27(33,20(30)24(8,9)10)26(32,19(29)23(5,6)7)21(35-16)36(34)17-14-12-11-13-15-17/h11-16,21,31-33H,1-10H3/t16-,21+,25-,26+,27+,36?/m1/s1
InChIKeyDDCCSHLPKWOPDZ-PHRYFVMHSA-N
XLogP2.58
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one (CID 70115449) is 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one is C[C@H]1O[C@@H](S(=O)c2ccccc2)[C@@](O)(C(=O)C(C)(C)C)[C@](O)(C(=O)C(C)(C)C)[C@]1(O)C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DDCCSHLPKWOPDZ-PHRYFVMHSA-N. The full InChI is InChI=1S/C27H40O8S/c1-16-25(31,18(28)22(2,3)4)27(33,20(30)24(8,9)10)26(32,19(29)23(5,6)7)21(35-16)36(34)17-14-12-11-13-15-17/h11-16,21,31-33H,1-10H3/t16-,21+,25-,26+,27+,36?/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one?
1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 524.68 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 70115449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).