[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C30H31ClO6 — CID 164675375

IUPAC[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H]4OC(C)(C)O[C@H]43)ccc2Cl)cc1
InChIInChI=1S/C30H31ClO6/c1-4-33-23-13-10-19(11-14-23)16-22-17-21(12-15-24(22)31)26-28-27(36-30(2,3)37-28)25(35-26)18-34-29(32)20-8-6-5-7-9-20/h5-15,17,25-28H,4,16,18H2,1-3H3/t25-,26+,27-,28+/m1/s1
InChIKeyQAGMCJHUROXPPN-GCFVYEKYSA-N
MW523.03 g/mol
LogP6.15
Rot. Bonds8

About [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 164675375) has the molecular formula C30H31ClO6 and a molecular weight of 523.03 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID164675375
Molecular FormulaC30H31ClO6
Molecular Weight523.03 g/mol
Exact Mass522.18
IUPAC Name[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H]4OC(C)(C)O[C@H]43)ccc2Cl)cc1
InChIInChI=1S/C30H31ClO6/c1-4-33-23-13-10-19(11-14-23)16-22-17-21(12-15-24(22)31)26-28-27(36-30(2,3)37-28)25(35-26)18-34-29(32)20-8-6-5-7-9-20/h5-15,17,25-28H,4,16,18H2,1-3H3/t25-,26+,27-,28+/m1/s1
InChIKeyQAGMCJHUROXPPN-GCFVYEKYSA-N
XLogP6.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate 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

[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 118356848
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58340775
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
CID 58436550
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 142746897
[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone
CID 143751054
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 164675375) is [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H]4OC(C)(C)O[C@H]43)ccc2Cl)cc1.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is QAGMCJHUROXPPN-GCFVYEKYSA-N. The full InChI is InChI=1S/C30H31ClO6/c1-4-33-23-13-10-19(11-14-23)16-22-17-21(12-15-24(22)31)26-28-27(36-30(2,3)37-28)25(35-26)18-34-29(32)20-8-6-5-7-9-20/h5-15,17,25-28H,4,16,18H2,1-3H3/t25-,26+,27-,28+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 523.03 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 164675375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).