[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

C24H31NO9 — CID 11465713

IUPAC[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCCN(CC)C(=O)c1c(C2=C[C@H](OC(C)=O)[C@H]3OC(C)(C)O[C@H]3[C@H]2O)cc2c(c1OC)OCO2
InChIInChI=1S/C24H31NO9/c1-7-25(8-2)23(28)17-13(9-15-19(21(17)29-6)31-11-30-15)14-10-16(32-12(3)26)20-22(18(14)27)34-24(4,5)33-20/h9-10,16,18,20,22,27H,7-8,11H2,1-6H3/t16-,18-,20+,22-/m0/s1
InChIKeyXNWVBHZKSNURAK-QTUQIOHYSA-N
MW477.51 g/mol
LogP2.12
Rot. Bonds6

About [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 11465713) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID11465713
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Name[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCCN(CC)C(=O)c1c(C2=C[C@H](OC(C)=O)[C@H]3OC(C)(C)O[C@H]3[C@H]2O)cc2c(c1OC)OCO2
InChIInChI=1S/C24H31NO9/c1-7-25(8-2)23(28)17-13(9-15-19(21(17)29-6)31-11-30-15)14-10-16(32-12(3)26)20-22(18(14)27)34-24(4,5)33-20/h9-10,16,18,20,22,27H,7-8,11H2,1-6H3/t16-,18-,20+,22-/m0/s1
InChIKeyXNWVBHZKSNURAK-QTUQIOHYSA-N
XLogP2.12
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate 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

[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate
CID 11049928
6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide
CID 22872504
4-[6-(diethylcarbamoyl)-2,3,4-trimethoxyphenyl]-N,N-diethyl-1,3-benzodioxole-5-carboxamide
CID 3074361
[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 164831475
[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate
CID 11016699
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
CID 70405018
4-[tert-butyl(dimethyl)silyl]oxy-N,N-diethyl-1,3-benzodioxole-5-carboxamide
CID 11013581
[(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
CID 154723683
ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate
CID 162139531
ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 91732093
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 11465713) is [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CCN(CC)C(=O)c1c(C2=C[C@H](OC(C)=O)[C@H]3OC(C)(C)O[C@H]3[C@H]2O)cc2c(c1OC)OCO2.
What is the InChIKey of [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is XNWVBHZKSNURAK-QTUQIOHYSA-N. The full InChI is InChI=1S/C24H31NO9/c1-7-25(8-2)23(28)17-13(9-15-19(21(17)29-6)31-11-30-15)14-10-16(32-12(3)26)20-22(18(14)27)34-24(4,5)33-20/h9-10,16,18,20,22,27H,7-8,11H2,1-6H3/t16-,18-,20+,22-/m0/s1.
What are the key properties of [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 477.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 11465713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).