(2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione

C47H57NO12 — CID 6667910

About (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione

(2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione (PubChem CID 6667910) has the molecular formula C47H57NO12 and a molecular weight of 827.97 g/mol. Its IUPAC name is (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione.

Molecular Properties

• Compound Name: (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione
• PubChem CID: 6667910
• Molecular Formula: C47H57NO12
• Molecular Weight: 827.97 g/mol
• Exact Mass: 827.39
• IUPAC Name: (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione
• SMILES: CO[C@@H](C(=O)c1cc(-c2cccc(C)c2)c(CCCO[C@@H]2[C@@H](OC)O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)o1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
• InChI: InChI=1S/C47H57NO12/c1-29(2)43-47(4,5)60-46(52)48(43)44(51)40(53-6)38(50)36-25-34(33-21-14-16-30(3)24-33)35(58-36)22-15-23-55-42-41(57-28-32-19-12-9-13-20-32)39(37(26-49)59-45(42)54-7)56-27-31-17-10-8-11-18-31/h8-14,16-21,24-25,29,37,39-43,45,49H,15,22-23,26-28H2,1-7H3/t37-,39-,40+,41+,42+,43+,45+/m1/s1
• InChIKey: ZOJHLAMWTZNOHY-CRFSFICNSA-N
• XLogP: 7.09
• TPSA: 152.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.97
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

The IUPAC name of (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione (CID 6667910) is (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione.

What is the SMILES notation for (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

The canonical SMILES for (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione is CO[C@@H](C(=O)c1cc(-c2cccc(C)c2)c(CCCO[C@@H]2[C@@H](OC)O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)o1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.

What is the InChIKey of (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

The InChIKey is ZOJHLAMWTZNOHY-CRFSFICNSA-N. The full InChI is InChI=1S/C47H57NO12/c1-29(2)43-47(4,5)60-46(52)48(43)44(51)40(53-6)38(50)36-25-34(33-21-14-16-30(3)24-33)35(58-36)22-15-23-55-42-41(57-28-32-19-12-9-13-20-32)39(37(26-49)59-45(42)54-7)56-27-31-17-10-8-11-18-31/h8-14,16-21,24-25,29,37,39-43,45,49H,15,22-23,26-28H2,1-7H3/t37-,39-,40+,41+,42+,43+,45+/m1/s1.

What are the key properties of (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

(2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione has a molecular weight of 827.97 g/mol, XLogP of 7.09, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione is sourced from PubChem (CID 6667910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).