[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate

C38H36O10 — CID 101230821

IUPAC[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate
SMILESCOc1ccc(C2O[C@H]3O[C@H](COC(=O)c4ccc(C)cc4)[C@@H](OC(=O)c4ccc(C)cc4)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O2)cc1
InChIInChI=1S/C38H36O10/c1-22-5-11-25(12-6-22)34(39)43-21-30-31(45-35(40)26-13-7-23(2)8-14-26)32(46-36(41)27-15-9-24(3)10-16-27)33-38(44-30)48-37(47-33)28-17-19-29(42-4)20-18-28/h5-20,30-33,37-38H,21H2,1-4H3/t30-,31-,32+,33-,37?,38-/m1/s1
InChIKeyWHTVYJCIJLNZNI-JRBVDPNSSA-N
MW652.70 g/mol
LogP6.07
Rot. Bonds9

About [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate

[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate (PubChem CID 101230821) has the molecular formula C38H36O10 and a molecular weight of 652.70 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate
PubChem CID101230821
Molecular FormulaC38H36O10
Molecular Weight652.70 g/mol
Exact Mass652.23
IUPAC Name[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate
SMILESCOc1ccc(C2O[C@H]3O[C@H](COC(=O)c4ccc(C)cc4)[C@@H](OC(=O)c4ccc(C)cc4)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O2)cc1
InChIInChI=1S/C38H36O10/c1-22-5-11-25(12-6-22)34(39)43-21-30-31(45-35(40)26-13-7-23(2)8-14-26)32(46-36(41)27-15-9-24(3)10-16-27)33-38(44-30)48-37(47-33)28-17-19-29(42-4)20-18-28/h5-20,30-33,37-38H,21H2,1-4H3/t30-,31-,32+,33-,37?,38-/m1/s1
InChIKeyWHTVYJCIJLNZNI-JRBVDPNSSA-N
XLogP6.07
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 11250165
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate
CID 46188310
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11144948
[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 159986412
[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 11421436
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate?
The IUPAC name of [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate (CID 101230821) is [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate is COc1ccc(C2O[C@H]3O[C@H](COC(=O)c4ccc(C)cc4)[C@@H](OC(=O)c4ccc(C)cc4)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O2)cc1.
What is the InChIKey of [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate?
The InChIKey is WHTVYJCIJLNZNI-JRBVDPNSSA-N. The full InChI is InChI=1S/C38H36O10/c1-22-5-11-25(12-6-22)34(39)43-21-30-31(45-35(40)26-13-7-23(2)8-14-26)32(46-36(41)27-15-9-24(3)10-16-27)33-38(44-30)48-37(47-33)28-17-19-29(42-4)20-18-28/h5-20,30-33,37-38H,21H2,1-4H3/t30-,31-,32+,33-,37?,38-/m1/s1.
What are the key properties of [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate?
[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate has a molecular weight of 652.70 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 101230821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).