1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one

C23H28O12S — CID 155797679

IUPAC1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one
SMILES[2H]C(=O)CC(O)[C@H]1OC(O)(S(=O)(=O)CC(=C)c2ccccc2)[C@@](O)(CC([2H])=O)[C@](O)(CC([2H])=O)[C@@]1(O)CC([2H])=O
InChIInChI=1S/C23H28O12S/c1-16(17-5-3-2-4-6-17)15-36(33,34)23(32)22(31,10-14-27)21(30,9-13-26)20(29,8-12-25)19(35-23)18(28)7-11-24/h2-6,11-14,18-19,28-32H,1,7-10,15H2/t18?,19-,20-,21+,22-,23?/m1/s1/i11D,12D,13D,14D
InChIKeyVHAHOTLQTLHPOO-PFWVYWOTSA-N
MW532.56 g/mol
LogP-1.93
Rot. Bonds13

About 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one

1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one (PubChem CID 155797679) has the molecular formula C23H28O12S and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one
PubChem CID155797679
Molecular FormulaC23H28O12S
Molecular Weight532.56 g/mol
Exact Mass532.16
IUPAC Name1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one
SMILES[2H]C(=O)CC(O)[C@H]1OC(O)(S(=O)(=O)CC(=C)c2ccccc2)[C@@](O)(CC([2H])=O)[C@](O)(CC([2H])=O)[C@@]1(O)CC([2H])=O
InChIInChI=1S/C23H28O12S/c1-16(17-5-3-2-4-6-17)15-36(33,34)23(32)22(31,10-14-27)21(30,9-13-26)20(29,8-12-25)19(35-23)18(28)7-11-24/h2-6,11-14,18-19,28-32H,1,7-10,15H2/t18?,19-,20-,21+,22-,23?/m1/s1/i11D,12D,13D,14D
InChIKeyVHAHOTLQTLHPOO-PFWVYWOTSA-N
XLogP-1.93
TPSA212.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one with MolForge

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Related Compounds

1,2,4,6-Tetraacetyl-3-[(benzylthio)-carbonyl]-beta-d-galaktopyranose
CID 129630038
1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one
CID 56636880
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
[(2S,3S,4S,5R)-4,5-diacetyl-3-benzyl-3,4,5-trihydroxy-2-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]methyl methanesulfonate
CID 88204232
[(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite
CID 174606796
2-[(2R,3S,4S,5R,6R)-3-[(4-benzylsulfonyl-4-methoxy-6-oxocyclohex-2-en-1-yl)methyl]-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-[(5-oxocyclohexa-1,3-dien-1-yl)methyl]oxan-2-yl]-2-oxoacetaldehyde
CID 176136069
dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101242586

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one?
The IUPAC name of 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one (CID 155797679) is 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one.
What is the SMILES notation for 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one?
The canonical SMILES for 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one is [2H]C(=O)CC(O)[C@H]1OC(O)(S(=O)(=O)CC(=C)c2ccccc2)[C@@](O)(CC([2H])=O)[C@](O)(CC([2H])=O)[C@@]1(O)CC([2H])=O.
What is the InChIKey of 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one?
The InChIKey is VHAHOTLQTLHPOO-PFWVYWOTSA-N. The full InChI is InChI=1S/C23H28O12S/c1-16(17-5-3-2-4-6-17)15-36(33,34)23(32)22(31,10-14-27)21(30,9-13-26)20(29,8-12-25)19(35-23)18(28)7-11-24/h2-6,11-14,18-19,28-32H,1,7-10,15H2/t18?,19-,20-,21+,22-,23?/m1/s1/i11D,12D,13D,14D.
What are the key properties of 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one?
1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one has a molecular weight of 532.56 g/mol, XLogP of -1.93, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one is sourced from PubChem (CID 155797679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).