[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate

C24H24O6 — CID 11704201

IUPAC[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate
SMILESCC1(C)O[C@H]2C=C[C@H](OC(=O)c3ccccc3)[C@](C)(OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C24H24O6/c1-23(2)28-18-14-15-19(27-21(25)16-10-6-4-7-11-16)24(3,20(18)29-23)30-22(26)17-12-8-5-9-13-17/h4-15,18-20H,1-3H3/t18-,19-,20-,24-/m0/s1
InChIKeyAGNVWWIVZRLYGZ-XHOYROJHSA-N
MW408.45 g/mol
LogP3.92
Rot. Bonds4

About [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate

[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate (PubChem CID 11704201) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate.

Molecular Properties

Compound Name[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate
PubChem CID11704201
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate
SMILESCC1(C)O[C@H]2C=C[C@H](OC(=O)c3ccccc3)[C@](C)(OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C24H24O6/c1-23(2)28-18-14-15-19(27-21(25)16-10-6-4-7-11-16)24(3,20(18)29-23)30-22(26)17-12-8-5-9-13-17/h4-15,18-20H,1-3H3/t18-,19-,20-,24-/m0/s1
InChIKeyAGNVWWIVZRLYGZ-XHOYROJHSA-N
XLogP3.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] 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

[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate
CID 46196055
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate
CID 148616243
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71169359
[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 26470268
(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939251
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 164935219
[(1'R,4R,6R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 174024004

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate?
The IUPAC name of [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate (CID 11704201) is [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate.
What is the SMILES notation for [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate?
The canonical SMILES for [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate is CC1(C)O[C@H]2C=C[C@H](OC(=O)c3ccccc3)[C@](C)(OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate?
The InChIKey is AGNVWWIVZRLYGZ-XHOYROJHSA-N. The full InChI is InChI=1S/C24H24O6/c1-23(2)28-18-14-15-19(27-21(25)16-10-6-4-7-11-16)24(3,20(18)29-23)30-22(26)17-12-8-5-9-13-17/h4-15,18-20H,1-3H3/t18-,19-,20-,24-/m0/s1.
What are the key properties of [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate?
[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate is sourced from PubChem (CID 11704201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).