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

C27H40O7S — CID 70250716

IUPAC1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[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/C27H40O7S/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(34-16)35-17-14-12-11-13-15-17/h11-16,21,31-33H,1-10H3/t16-,21+,25-,26+,27+/m1/s1
InChIKeyZQZSNVDBZIFMBX-KJCIBQBMSA-N
MW508.68 g/mol
LogP3.56
Rot. Bonds5

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

1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 70250716) has the molecular formula C27H40O7S and a molecular weight of 508.68 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one
PubChem CID70250716
Molecular FormulaC27H40O7S
Molecular Weight508.68 g/mol
Exact Mass508.25
IUPAC Name1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[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/C27H40O7S/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(34-16)35-17-14-12-11-13-15-17/h11-16,21,31-33H,1-10H3/t16-,21+,25-,26+,27+/m1/s1
InChIKeyZQZSNVDBZIFMBX-KJCIBQBMSA-N
XLogP3.56
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one
CID 70476247
1,2,4,6-Tetraacetyl-3-[(benzylthio)-carbonyl]-beta-d-galaktopyranose
CID 129630038
1-(5-Hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677803
1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
CID 22879777
2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 54429380
2-hydroxy-1-[(2S,3S,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 57271291
(2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
CID 59891911
1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 67768541
(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one
CID 69123229
1-[(2R,3S,4R,5R,6S)-3,5-diacetyl-4-benzyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]-1-hydroxypropan-2-one
CID 69567552
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
1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
CID 70251344

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one (CID 70250716) is 1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one is C[C@H]1O[C@@H](Sc2ccccc2)[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)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZQZSNVDBZIFMBX-KJCIBQBMSA-N. The full InChI is InChI=1S/C27H40O7S/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(34-16)35-17-14-12-11-13-15-17/h11-16,21,31-33H,1-10H3/t16-,21+,25-,26+,27+/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one?
1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 508.68 g/mol, XLogP of 3.56, 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)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 70250716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).