[(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate

C26H30O12 — CID 11734187

IUPAC[(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
SMILESC#C[C@H]1O[C@]2(COC(C)=O)O[C@@](COC(C)=O)([C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@]1(O)COC(C)=O
InChIInChI=1S/C26H30O12/c1-6-21-24(31,13-33-16(2)27)25(14-34-17(3)28)22(32-12-20-10-8-7-9-11-20)23(36-19(5)30)26(37-21,38-25)15-35-18(4)29/h1,7-11,21-23,31H,12-15H2,2-5H3/t21-,22-,23-,24+,25+,26-/m1/s1
InChIKeyGNVRETDTHWAUGJ-GNPXQVHSSA-N
MW534.51 g/mol
LogP0.42
Rot. Bonds10

About [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate

[(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate (PubChem CID 11734187) has the molecular formula C26H30O12 and a molecular weight of 534.51 g/mol. Its IUPAC name is [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
PubChem CID11734187
Molecular FormulaC26H30O12
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name[(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
SMILESC#C[C@H]1O[C@]2(COC(C)=O)O[C@@](COC(C)=O)([C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@]1(O)COC(C)=O
InChIInChI=1S/C26H30O12/c1-6-21-24(31,13-33-16(2)27)25(14-34-17(3)28)22(32-12-20-10-8-7-9-11-20)23(36-19(5)30)26(37-21,38-25)15-35-18(4)29/h1,7-11,21-23,31H,12-15H2,2-5H3/t21-,22-,23-,24+,25+,26-/m1/s1
InChIKeyGNVRETDTHWAUGJ-GNPXQVHSSA-N
XLogP0.42
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-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

[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 11018076
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
CID 91071180
[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate
CID 146028794
[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate
CID 101272986
CID 123841413
CID 123841413
benzyl acetate
CID 8785
[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate
CID 154718177
benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate
CID 20744739
[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 162844333
[(5R)-5-acetyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-1,2-oxazolidin-3-yl] acetate
CID 138708722
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
The IUPAC name of [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate (CID 11734187) is [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
The canonical SMILES for [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate is C#C[C@H]1O[C@]2(COC(C)=O)O[C@@](COC(C)=O)([C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@]1(O)COC(C)=O.
What is the InChIKey of [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
The InChIKey is GNVRETDTHWAUGJ-GNPXQVHSSA-N. The full InChI is InChI=1S/C26H30O12/c1-6-21-24(31,13-33-16(2)27)25(14-34-17(3)28)22(32-12-20-10-8-7-9-11-20)23(36-19(5)30)26(37-21,38-25)15-35-18(4)29/h1,7-11,21-23,31H,12-15H2,2-5H3/t21-,22-,23-,24+,25+,26-/m1/s1.
What are the key properties of [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
[(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate has a molecular weight of 534.51 g/mol, XLogP of 0.42, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate is sourced from PubChem (CID 11734187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).