1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one

C19H24O9 — CID 90459790

IUPAC1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@H](O)[C@](O)(Cc2ccccc2)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C19H24O9/c1-10(20)14(23)15-18(26,11(2)21)19(27,12(3)22)17(25,16(24)28-15)9-13-7-5-4-6-8-13/h4-8,14-16,23-27H,9H2,1-3H3/t14?,15-,16+,17-,18-,19-/m1/s1
InChIKeySQONDYAHYZJHAQ-HHNIUTBGSA-N
MW396.39 g/mol
LogP-1.73
Rot. Bonds6

About 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one

1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one (PubChem CID 90459790) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one
PubChem CID90459790
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@H](O)[C@](O)(Cc2ccccc2)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C19H24O9/c1-10(20)14(23)15-18(26,11(2)21)19(27,12(3)22)17(25,16(24)28-15)9-13-7-5-4-6-8-13/h4-8,14-16,23-27H,9H2,1-3H3/t14?,15-,16+,17-,18-,19-/m1/s1
InChIKeySQONDYAHYZJHAQ-HHNIUTBGSA-N
XLogP-1.73
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-oxo-1H-pyrimidin-6-yl)-N-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]benzamide
CID 70117642
1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone
CID 123264296
2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione
CID 70254478
(3R,4S,5R)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-2,3,4-triol
CID 141224072
[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate
CID 67854114
1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 171384681
(2S,3R,4S,5S,6R)-3,4-dibenzyl-6-(1-hydroxy-2-phenylethyl)-2-methoxyoxane-3,4,5-triol
CID 68849451
1-hydroxy-1-[(2R,3S,4R,5R)-3,4,6-triacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 141248734
2-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]propan-1-one
CID 57021165
1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
CID 123835484
9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate
CID 67617458
1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione
CID 175801072

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one (CID 90459790) is 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one is CC(=O)C(O)[C@H]1O[C@H](O)[C@](O)(Cc2ccccc2)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is SQONDYAHYZJHAQ-HHNIUTBGSA-N. The full InChI is InChI=1S/C19H24O9/c1-10(20)14(23)15-18(26,11(2)21)19(27,12(3)22)17(25,16(24)28-15)9-13-7-5-4-6-8-13/h4-8,14-16,23-27H,9H2,1-3H3/t14?,15-,16+,17-,18-,19-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one?
1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 396.39 g/mol, XLogP of -1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 90459790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).