ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate

C28H30O8 — CID 10255177

IUPACethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]2[C@@H](O)[C@H]3OC(C)(C)O[C@H]3[C@H]12
InChIInChI=1S/C28H30O8/c1-4-32-27(31)19-14-20(22-21(19)24-25(23(22)29)36-28(2,3)35-24)34-26(30)17-10-12-18(13-11-17)33-15-16-8-6-5-7-9-16/h5-14,20-25,29H,4,15H2,1-3H3/t20-,21-,22+,23-,24+,25-/m1/s1
InChIKeyFDORBNCSELAYEQ-QCPNHMKVSA-N
MW494.54 g/mol
LogP3.42
Rot. Bonds7

About ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate

ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate (PubChem CID 10255177) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
PubChem CID10255177
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Nameethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]2[C@@H](O)[C@H]3OC(C)(C)O[C@H]3[C@H]12
InChIInChI=1S/C28H30O8/c1-4-32-27(31)19-14-20(22-21(19)24-25(23(22)29)36-28(2,3)35-24)34-26(30)17-10-12-18(13-11-17)33-15-16-8-6-5-7-9-16/h5-14,20-25,29H,4,15H2,1-3H3/t20-,21-,22+,23-,24+,25-/m1/s1
InChIKeyFDORBNCSELAYEQ-QCPNHMKVSA-N
XLogP3.42
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate with MolForge

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Related Compounds

ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
CID 10096615
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone
CID 90177933
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
[(1R,2S,6R,8R,9S,10R,12R)-12-(acetyloxymethyl)-4,4-dimethyl-3,5,11-trioxatetracyclo[6.4.0.02,6.010,12]dodecan-9-yl] 4-phenylmethoxybenzoate
CID 10255178
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 59132158
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
CID 101129564
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
acetamido 4-phenylmethoxybenzoate
CID 174287466
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate (CID 10255177) is ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate is CCOC(=O)C1=C[C@@H](OC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]2[C@@H](O)[C@H]3OC(C)(C)O[C@H]3[C@H]12.
What is the InChIKey of ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
The InChIKey is FDORBNCSELAYEQ-QCPNHMKVSA-N. The full InChI is InChI=1S/C28H30O8/c1-4-32-27(31)19-14-20(22-21(19)24-25(23(22)29)36-28(2,3)35-24)34-26(30)17-10-12-18(13-11-17)33-15-16-8-6-5-7-9-16/h5-14,20-25,29H,4,15H2,1-3H3/t20-,21-,22+,23-,24+,25-/m1/s1.
What are the key properties of ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 10255177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).