(1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene

C38H42O6 — CID 91305856

About (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene

(1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene (PubChem CID 91305856) has the molecular formula C38H42O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene.

Molecular Properties

• Compound Name: (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene
• PubChem CID: 91305856
• Molecular Formula: C38H42O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.30
• IUPAC Name: (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene
• SMILES: C=CCC.COc1ccc(C(OC[C@]23CO[C@@H](C2O)[C@H](c2ccccc2C)O3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H34O6.C4H8/c1-23-9-7-8-12-29(23)30-31-32(35)33(40-30,21-38-31)22-39-34(24-10-5-4-6-11-24,25-13-17-27(36-2)18-14-25)26-15-19-28(37-3)20-16-26;1-3-4-2/h4-20,30-32,35H,21-22H2,1-3H3;3H,1,4H2,2H3/t30-,31+,32?,33+;/m0./s1
• InChIKey: KFNLEVCPIDPBPT-BZFDMANPSA-N
• XLogP: 7.17
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene?

The IUPAC name of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene (CID 91305856) is (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene.

What is the SMILES notation for (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene?

The canonical SMILES for (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene is C=CCC.COc1ccc(C(OC[C@]23CO[C@@H](C2O)[C@H](c2ccccc2C)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene?

The InChIKey is KFNLEVCPIDPBPT-BZFDMANPSA-N. The full InChI is InChI=1S/C34H34O6.C4H8/c1-23-9-7-8-12-29(23)30-31-32(35)33(40-30,21-38-31)22-39-34(24-10-5-4-6-11-24,25-13-17-27(36-2)18-14-25)26-15-19-28(37-3)20-16-26;1-3-4-2/h4-20,30-32,35H,21-22H2,1-3H3;3H,1,4H2,2H3/t30-,31+,32?,33+;/m0./s1.

What are the key properties of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene?

(1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene has a molecular weight of 594.75 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;but-1-ene is sourced from PubChem (CID 91305856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).