(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]

C40H48O6 — CID 11422224

About (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]

(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] (PubChem CID 11422224) has the molecular formula C40H48O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
• PubChem CID: 11422224
• Molecular Formula: C40H48O6
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.35
• IUPAC Name: (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
• SMILES: C=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2OC3(C[C@H]4CC[C@]3(C)C4(C)C)O[C@H]12
• InChI: InChI=1S/C40H48O6/c1-5-23-41-34-32(42-25-28-15-9-6-10-16-28)33(43-26-29-17-11-7-12-18-29)35(44-27-30-19-13-8-14-20-30)37-36(34)45-40(46-37)24-31-21-22-39(40,4)38(31,2)3/h5-20,31-37H,1,21-27H2,2-4H3/t31-,32+,33+,34-,35-,36-,37+,39-,40?/m1/s1
• InChIKey: ZPEJVPCTPHGOGQ-QCNYCZDUSA-N
• XLogP: 7.65
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?

The IUPAC name of (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] (CID 11422224) is (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane].

What is the SMILES notation for (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?

The canonical SMILES for (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] is C=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2OC3(C[C@H]4CC[C@]3(C)C4(C)C)O[C@H]12.

What is the InChIKey of (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?

The InChIKey is ZPEJVPCTPHGOGQ-QCNYCZDUSA-N. The full InChI is InChI=1S/C40H48O6/c1-5-23-41-34-32(42-25-28-15-9-6-10-16-28)33(43-26-29-17-11-7-12-18-29)35(44-27-30-19-13-8-14-20-30)37-36(34)45-40(46-37)24-31-21-22-39(40,4)38(31,2)3/h5-20,31-37H,1,21-27H2,2-4H3/t31-,32+,33+,34-,35-,36-,37+,39-,40?/m1/s1.

What are the key properties of (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?

(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] has a molecular weight of 624.82 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 11422224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).