(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]

C29H40O7 — CID 10553454

About (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]

(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] (PubChem CID 10553454) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane].

Molecular Properties

• Compound Name: (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
• PubChem CID: 10553454
• Molecular Formula: C29H40O7
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.28
• IUPAC Name: (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
• SMILES: C=CCO[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@H](OCC=C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCC=C
• InChI: InChI=1S/C29H40O7/c1-5-17-31-23-24(34-20-21-11-13-22(30-4)14-12-21)26(33-19-7-3)28-27(25(23)32-18-6-2)35-29(36-28)15-9-8-10-16-29/h5-7,11-14,23-28H,1-3,8-10,15-20H2,4H3/t23-,24-,25+,26+,27-,28+/m1/s1
• InChIKey: XFTXBJKMZYNEKM-NUFRCSJQSA-N
• XLogP: 4.75
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?

The IUPAC name of (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] (CID 10553454) is (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane].

What is the SMILES notation for (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?

The canonical SMILES for (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] is C=CCO[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@H](OCC=C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCC=C.

What is the InChIKey of (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?

The InChIKey is XFTXBJKMZYNEKM-NUFRCSJQSA-N. The full InChI is InChI=1S/C29H40O7/c1-5-17-31-23-24(34-20-21-11-13-22(30-4)14-12-21)26(33-19-7-3)28-27(25(23)32-18-6-2)35-29(36-28)15-9-8-10-16-29/h5-7,11-14,23-28H,1-3,8-10,15-20H2,4H3/t23-,24-,25+,26+,27-,28+/m1/s1.

What are the key properties of (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?

(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] has a molecular weight of 500.63 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] is sourced from PubChem (CID 10553454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).