[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate

C24H24O6 — CID 11567702

IUPAC[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
SMILESCC1=C[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H24O6/c1-15-14-18(27-22(25)16-10-6-4-7-11-16)20(21-19(15)29-24(2,3)30-21)28-23(26)17-12-8-5-9-13-17/h4-14,18-21H,1-3H3/t18-,19-,20-,21-/m1/s1
InChIKeyZAPHHVPPHLOITM-XRXFAXGQSA-N
MW408.45 g/mol
LogP3.92
Rot. Bonds4

About [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate

[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate (PubChem CID 11567702) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
PubChem CID11567702
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
SMILESCC1=C[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H24O6/c1-15-14-18(27-22(25)16-10-6-4-7-11-16)20(21-19(15)29-24(2,3)30-21)28-23(26)17-12-8-5-9-13-17/h4-14,18-21H,1-3H3/t18-,19-,20-,21-/m1/s1
InChIKeyZAPHHVPPHLOITM-XRXFAXGQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate (CID 11567702) is [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate is CC1=C[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate?
The InChIKey is ZAPHHVPPHLOITM-XRXFAXGQSA-N. The full InChI is InChI=1S/C24H24O6/c1-15-14-18(27-22(25)16-10-6-4-7-11-16)20(21-19(15)29-24(2,3)30-21)28-23(26)17-12-8-5-9-13-17/h4-14,18-21H,1-3H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate?
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-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 [(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate is sourced from PubChem (CID 11567702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).