[(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate

C36H42O8 — CID 11192715

IUPAC[(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate
SMILESCCCC[C@@]1(OCc2ccccc2)[C@@H]([C@@H](COC(=O)c2ccc(C)cc2)OC(=O)c2ccc(C)cc2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C36H42O8/c1-6-7-21-36(40-22-26-11-9-8-10-12-26)30(42-34-31(36)43-35(4,5)44-34)29(41-33(38)28-19-15-25(3)16-20-28)23-39-32(37)27-17-13-24(2)14-18-27/h8-20,29-31,34H,6-7,21-23H2,1-5H3/t29-,30-,31+,34-,36-/m1/s1
InChIKeyBUQDZAGNQJBSQV-KSBJMCGASA-N
MW602.72 g/mol
LogP6.71
Rot. Bonds12

About [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate

[(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate (PubChem CID 11192715) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate
PubChem CID11192715
Molecular FormulaC36H42O8
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name[(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate
SMILESCCCC[C@@]1(OCc2ccccc2)[C@@H]([C@@H](COC(=O)c2ccc(C)cc2)OC(=O)c2ccc(C)cc2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C36H42O8/c1-6-7-21-36(40-22-26-11-9-8-10-12-26)30(42-34-31(36)43-35(4,5)44-34)29(41-33(38)28-19-15-25(3)16-20-28)23-39-32(37)27-17-13-24(2)14-18-27/h8-20,29-31,34H,6-7,21-23H2,1-5H3/t29-,30-,31+,34-,36-/m1/s1
InChIKeyBUQDZAGNQJBSQV-KSBJMCGASA-N
XLogP6.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate with MolForge

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Related Compounds

(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11702272
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(1,3-dioxolan-2-ylmethyl)-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101027808
[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate
CID 127258207
(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101139758
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11477122
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
(3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 11191557
[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate
CID 11260363
benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate
CID 59772895

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate?
The IUPAC name of [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate (CID 11192715) is [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate is CCCC[C@@]1(OCc2ccccc2)[C@@H]([C@@H](COC(=O)c2ccc(C)cc2)OC(=O)c2ccc(C)cc2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate?
The InChIKey is BUQDZAGNQJBSQV-KSBJMCGASA-N. The full InChI is InChI=1S/C36H42O8/c1-6-7-21-36(40-22-26-11-9-8-10-12-26)30(42-34-31(36)43-35(4,5)44-34)29(41-33(38)28-19-15-25(3)16-20-28)23-39-32(37)27-17-13-24(2)14-18-27/h8-20,29-31,34H,6-7,21-23H2,1-5H3/t29-,30-,31+,34-,36-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate?
[(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate has a molecular weight of 602.72 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6R,6aR)-6-butyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate is sourced from PubChem (CID 11192715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).