2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione

C20H22O10 — CID 141056943

IUPAC2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione
SMILESO=C1CC(=O)C(C(=O)[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)Cc2ccccc2)C(=O)C1
InChIInChI=1S/C20H22O10/c21-9-14-16(25)18(27)19(28,8-10-4-2-1-3-5-10)20(29,30-14)17(26)15-12(23)6-11(22)7-13(15)24/h1-5,14-16,18,21,25,27-29H,6-9H2/t14-,16-,18+,19-,20+/m1/s1
InChIKeyQSZDEOKVZSKJEJ-ULKVZQIESA-N
MW422.39 g/mol
LogP-2.55
Rot. Bonds5

About 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione

2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione (PubChem CID 141056943) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione
PubChem CID141056943
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Name2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione
SMILESO=C1CC(=O)C(C(=O)[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)Cc2ccccc2)C(=O)C1
InChIInChI=1S/C20H22O10/c21-9-14-16(25)18(27)19(28,8-10-4-2-1-3-5-10)20(29,30-14)17(26)15-12(23)6-11(22)7-13(15)24/h1-5,14-16,18,21,25,27-29H,6-9H2/t14-,16-,18+,19-,20+/m1/s1
InChIKeyQSZDEOKVZSKJEJ-ULKVZQIESA-N
XLogP-2.55
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 5-2.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
phenyl-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-2-yl]methanone
CID 151034583
(2S,3R,4R,5S,6R)-3-amino-2-benzyl-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974185
N-[(3R,4R,5S,6R)-2-benzyl-2,5-dihydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]butanamide
CID 138685155
(2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid
CID 154493295
(3R,4S,5S,6R)-4-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 163366047
(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol
CID 18667412
2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid
CID 170271296
(1S,2R,4R,5R)-1,2,3,4,5-pentabenzylcyclohexane-1,2,3,4,5,6-hexol
CID 67924333
2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol
CID 71078426
benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate
CID 66764279
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-phenyloxane-2,3,4,5-tetrol
CID 57135995

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione?
The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione (CID 141056943) is 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione?
The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione is O=C1CC(=O)C(C(=O)[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)Cc2ccccc2)C(=O)C1.
What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione?
The InChIKey is QSZDEOKVZSKJEJ-ULKVZQIESA-N. The full InChI is InChI=1S/C20H22O10/c21-9-14-16(25)18(27)19(28,8-10-4-2-1-3-5-10)20(29,30-14)17(26)15-12(23)6-11(22)7-13(15)24/h1-5,14-16,18,21,25,27-29H,6-9H2/t14-,16-,18+,19-,20+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione?
2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione has a molecular weight of 422.39 g/mol, XLogP of -2.55, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione is sourced from PubChem (CID 141056943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).