[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate

C25H34O14 — CID 134930823

IUPAC[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)C[C@@H]1COC(=O)[C@H](C[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O14/c1-11(26)7-17-9-34-25(32)18(21(17)35-13(3)28)8-19-22(36-14(4)29)24(38-16(6)31)23(37-15(5)30)20(39-19)10-33-12(2)27/h17-24H,7-10H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-/m1/s1
InChIKeyUZIDSYIRXCNPDM-JPVWBJHGSA-N
MW558.53 g/mol
LogP0.20
Rot. Bonds10

About [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 134930823) has the molecular formula C25H34O14 and a molecular weight of 558.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
PubChem CID134930823
Molecular FormulaC25H34O14
Molecular Weight558.53 g/mol
Exact Mass558.19
IUPAC Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)C[C@@H]1COC(=O)[C@H](C[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O14/c1-11(26)7-17-9-34-25(32)18(21(17)35-13(3)28)8-19-22(36-14(4)29)24(38-16(6)31)23(37-15(5)30)20(39-19)10-33-12(2)27/h17-24H,7-10H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-/m1/s1
InChIKeyUZIDSYIRXCNPDM-JPVWBJHGSA-N
XLogP0.20
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
methyl 9-[4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-oxobutanoyl]oxynonanoate
CID 44287689
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
Scleroketide B
CID 170990578
Erythronolide A
CID 3082261
didemnaketal G
CID 163116290
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 24750371
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 68754994
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 90816302
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 91069511
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
CID 118053820
(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 14432448

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate (CID 134930823) is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate is CC(=O)C[C@@H]1COC(=O)[C@H](C[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is UZIDSYIRXCNPDM-JPVWBJHGSA-N. The full InChI is InChI=1S/C25H34O14/c1-11(26)7-17-9-34-25(32)18(21(17)35-13(3)28)8-19-22(36-14(4)29)24(38-16(6)31)23(37-15(5)30)20(39-19)10-33-12(2)27/h17-24H,7-10H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 558.53 g/mol, XLogP of 0.20, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134930823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).