[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate

C25H30O12 — CID 139078530

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2COC(=O)[C@@H]2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H30O12/c1-13(26)31-12-20-21(33-14(2)27)22(34-15(3)28)23(35-16(4)29)25(37-20)36-19-11-32-24(30)18(19)10-17-8-6-5-7-9-17/h5-9,18-23,25H,10-12H2,1-4H3/t18-,19-,20-,21-,22+,23-,25-/m1/s1
InChIKeyAHCUJAVRBQLZLS-JUYXKYRCSA-N
MW522.50 g/mol
LogP0.87
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 139078530) has the molecular formula C25H30O12 and a molecular weight of 522.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID139078530
Molecular FormulaC25H30O12
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2COC(=O)[C@@H]2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H30O12/c1-13(26)31-12-20-21(33-14(2)27)22(34-15(3)28)23(35-16(4)29)25(37-20)36-19-11-32-24(30)18(19)10-17-8-6-5-7-9-17/h5-9,18-23,25H,10-12H2,1-4H3/t18-,19-,20-,21-,22+,23-,25-/m1/s1
InChIKeyAHCUJAVRBQLZLS-JUYXKYRCSA-N
XLogP0.87
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside
CID 16681750
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide
CID 124202082
(1R,3R,5R,9R,13R)-9-(hydroxymethyl)-3-(4-phenylbutyl)-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
CID 44158301
(1S,3S,4S,5R,6R,7R)-1-((E)-(S)-3,5-Dimethyl-6-phenyl-hex-3-enyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44339920
(1S,3S,4S,5R,6R,7R)-1-((R)-3,5-Dimethyl-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44339956
(1S,3R,5R,9R,13R)-9-(hydroxymethyl)-16,16-dimethyl-3-(4-phenylbutyl)-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
CID 52948258
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate
CID 102405970
(1R,5R,11R,13R)-5-(hydroxymethyl)-13-(4-phenylbutyl)-11-propan-2-yl-2,6,10,12-tetraoxabicyclo[9.3.1]pentadecane-3,7-dione
CID 168298221
Plakortolide
CID 6475980
Plakortolide G
CID 6475982
Plakortolide E
CID 6712220
Plakortolide D
CID 10047540

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate (CID 139078530) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2COC(=O)[C@@H]2Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is AHCUJAVRBQLZLS-JUYXKYRCSA-N. The full InChI is InChI=1S/C25H30O12/c1-13(26)31-12-20-21(33-14(2)27)22(34-15(3)28)23(35-16(4)29)25(37-20)36-19-11-32-24(30)18(19)10-17-8-6-5-7-9-17/h5-9,18-23,25H,10-12H2,1-4H3/t18-,19-,20-,21-,22+,23-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 522.50 g/mol, XLogP of 0.87, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,4R)-4-benzyl-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139078530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).