[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate

C40H44O13 — CID 59701747

IUPAC[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
SMILESC[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C3OC(C)(C)O[C@@H]3O[C@H]2C2COC(C)(C)O2)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C40H44O13/c1-23-29(47-35(42)25-17-11-7-12-18-25)27(21-44-34(41)24-15-9-6-10-16-24)46-37(30(23)48-36(43)26-19-13-8-14-20-26)50-32-31(28-22-45-39(2,3)51-28)49-38-33(32)52-40(4,5)53-38/h6-20,23,27-33,37-38H,21-22H2,1-5H3/t23-,27?,28?,29+,30?,31-,32-,33?,37-,38-/m0/s1
InChIKeyKXXYWGMYLMNMRS-NESHFEOVSA-N
MW732.78 g/mol
LogP5.07
Rot. Bonds10

About [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate

[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate (PubChem CID 59701747) has the molecular formula C40H44O13 and a molecular weight of 732.78 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
PubChem CID59701747
Molecular FormulaC40H44O13
Molecular Weight732.78 g/mol
Exact Mass732.28
IUPAC Name[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
SMILESC[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C3OC(C)(C)O[C@@H]3O[C@H]2C2COC(C)(C)O2)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C40H44O13/c1-23-29(47-35(42)25-17-11-7-12-18-25)27(21-44-34(41)24-15-9-6-10-16-24)46-37(30(23)48-36(43)26-19-13-8-14-20-26)50-32-31(28-22-45-39(2,3)51-28)49-38-33(32)52-40(4,5)53-38/h6-20,23,27-33,37-38H,21-22H2,1-5H3/t23-,27?,28?,29+,30?,31-,32-,33?,37-,38-/m0/s1
InChIKeyKXXYWGMYLMNMRS-NESHFEOVSA-N
XLogP5.07
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 24787419
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate
CID 91691864
[(2R,3R,4S,5R,6S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 14562325
[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701745
[6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701753
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate
CID 159342137
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3,4,5-tris(phenylmethoxy)benzoate
CID 102310963

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate (CID 59701747) is [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate is C[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C3OC(C)(C)O[C@@H]3O[C@H]2C2COC(C)(C)O2)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate?
The InChIKey is KXXYWGMYLMNMRS-NESHFEOVSA-N. The full InChI is InChI=1S/C40H44O13/c1-23-29(47-35(42)25-17-11-7-12-18-25)27(21-44-34(41)24-15-9-6-10-16-24)46-37(30(23)48-36(43)26-19-13-8-14-20-26)50-32-31(28-22-45-39(2,3)51-28)49-38-33(32)52-40(4,5)53-38/h6-20,23,27-33,37-38H,21-22H2,1-5H3/t23-,27?,28?,29+,30?,31-,32-,33?,37-,38-/m0/s1.
What are the key properties of [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate?
[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate has a molecular weight of 732.78 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 59701747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).