1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone

C34H30O9 — CID 123835484

IUPAC1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)[C@H]1O[C@H](O)[C@](O)(C(=O)c2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C34H30O9/c35-26(23-15-7-2-8-16-23)27(36)30-33(41,28(37)24-17-9-3-10-18-24)32(40,21-22-13-5-1-6-14-22)34(42,31(39)43-30)29(38)25-19-11-4-12-20-25/h1-20,26,30-31,35,39-42H,21H2/t26?,30-,31+,32+,33-,34-/m1/s1
InChIKeyKKICLTACKIMENS-CHSCGUMISA-N
MW582.61 g/mol
LogP2.21
Rot. Bonds9

About 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone

1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 123835484) has the molecular formula C34H30O9 and a molecular weight of 582.61 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
PubChem CID123835484
Molecular FormulaC34H30O9
Molecular Weight582.61 g/mol
Exact Mass582.19
IUPAC Name1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)[C@H]1O[C@H](O)[C@](O)(C(=O)c2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C34H30O9/c35-26(23-15-7-2-8-16-23)27(36)30-33(41,28(37)24-17-9-3-10-18-24)32(40,21-22-13-5-1-6-14-22)34(42,31(39)43-30)29(38)25-19-11-4-12-20-25/h1-20,26,30-31,35,39-42H,21H2/t26?,30-,31+,32+,33-,34-/m1/s1
InChIKeyKKICLTACKIMENS-CHSCGUMISA-N
XLogP2.21
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
CID 90926704
1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
CID 123482156
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
(1-hydroxycyclohexyl)-phenylmethanone;2-hydroxy-1,2-diphenylethanone
CID 155168101
1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one
CID 90459790
(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone
CID 70475095
2-hydroxy-1,2-diphenylethanone
CID 159399559
2-hydroxy-1,2-diphenylethanone;4-hydroxy-4-(2-phenylethyl)cyclohexa-2,5-dien-1-one
CID 175014716
[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone
CID 174840639
2-hydroxy-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-1-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
CID 86619125
(2R,3S,4S,5S)-4-benzyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 174840135
(1S,2R,4R,5R)-1,2,3,4,5-pentabenzylcyclohexane-1,2,3,4,5,6-hexol
CID 67924333

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone (CID 123835484) is 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone is O=C(C(O)c1ccccc1)[C@H]1O[C@H](O)[C@](O)(C(=O)c2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is KKICLTACKIMENS-CHSCGUMISA-N. The full InChI is InChI=1S/C34H30O9/c35-26(23-15-7-2-8-16-23)27(36)30-33(41,28(37)24-17-9-3-10-18-24)32(40,21-22-13-5-1-6-14-22)34(42,31(39)43-30)29(38)25-19-11-4-12-20-25/h1-20,26,30-31,35,39-42H,21H2/t26?,30-,31+,32+,33-,34-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 582.61 g/mol, XLogP of 2.21, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 123835484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).