[(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol

C43H51NO9 — CID 149081212

About [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol

[(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 149081212) has the molecular formula C43H51NO9 and a molecular weight of 725.88 g/mol. Its IUPAC name is [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

• Compound Name: [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol
• PubChem CID: 149081212
• Molecular Formula: C43H51NO9
• Molecular Weight: 725.88 g/mol
• Exact Mass: 725.36
• IUPAC Name: [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol
• SMILES: C=N[C@@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1CO
• InChI: InChI=1S/C43H51NO9/c1-43(2)52-36(24-45)38(53-43)35(44-3)29-50-42-41(49-28-34-22-14-7-15-23-34)40(48-27-33-20-12-6-13-21-33)39(47-26-32-18-10-5-11-19-32)37(51-42)30-46-25-31-16-8-4-9-17-31/h4-23,35-42,45H,3,24-30H2,1-2H3/t35-,36+,37?,38-,39?,40?,41?,42?/m0/s1
• InChIKey: QQJASTXIDUHNCB-TVOAJWPQSA-N
• XLogP: 6.28
• TPSA: 106.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.88
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol?

The IUPAC name of [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol (CID 149081212) is [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol.

What is the SMILES notation for [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol?

The canonical SMILES for [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol is C=N[C@@H](COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1CO.

What is the InChIKey of [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol?

The InChIKey is QQJASTXIDUHNCB-TVOAJWPQSA-N. The full InChI is InChI=1S/C43H51NO9/c1-43(2)52-36(24-45)38(53-43)35(44-3)29-50-42-41(49-28-34-22-14-7-15-23-34)40(48-27-33-20-12-6-13-21-33)39(47-26-32-18-10-5-11-19-32)37(51-42)30-46-25-31-16-8-4-9-17-31/h4-23,35-42,45H,3,24-30H2,1-2H3/t35-,36+,37?,38-,39?,40?,41?,42?/m0/s1.

What are the key properties of [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol?

[(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 725.88 g/mol, XLogP of 6.28, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 149081212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).