(3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]

C34H38O5 — CID 10839860

About (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]

(3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane] (PubChem CID 10839860) has the molecular formula C34H38O5 and a molecular weight of 526.67 g/mol. Its IUPAC name is (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane].

Molecular Properties

• Compound Name: (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]
• PubChem CID: 10839860
• Molecular Formula: C34H38O5
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.27
• IUPAC Name: (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]
• SMILES: C(\OCc1ccccc1)=C1/C[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C34H38O5/c1-5-13-26(14-6-1)22-35-25-29-21-30-32(39-34(38-30)19-11-4-12-20-34)33(37-24-28-17-9-3-10-18-28)31(29)36-23-27-15-7-2-8-16-27/h1-3,5-10,13-18,25,30-33H,4,11-12,19-24H2/b29-25-/t30-,31-,32-,33+/m1/s1
• InChIKey: XWLGUSSJTCZIDN-BFSPPQADSA-N
• XLogP: 7.11
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]?

The IUPAC name of (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane] (CID 10839860) is (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane].

What is the SMILES notation for (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]?

The canonical SMILES for (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane] is C(\OCc1ccccc1)=C1/C[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]?

The InChIKey is XWLGUSSJTCZIDN-BFSPPQADSA-N. The full InChI is InChI=1S/C34H38O5/c1-5-13-26(14-6-1)22-35-25-29-21-30-32(39-34(38-30)19-11-4-12-20-34)33(37-24-28-17-9-3-10-18-28)31(29)36-23-27-15-7-2-8-16-27/h1-3,5-10,13-18,25,30-33H,4,11-12,19-24H2/b29-25-/t30-,31-,32-,33+/m1/s1.

What are the key properties of (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]?

(3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane] has a molecular weight of 526.67 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane] is sourced from PubChem (CID 10839860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).