methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate

C34H39NO9S — CID 20832550

About methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate

methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate (PubChem CID 20832550) has the molecular formula C34H39NO9S and a molecular weight of 637.75 g/mol. Its IUPAC name is methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate.

Molecular Properties

• Compound Name: methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate
• PubChem CID: 20832550
• Molecular Formula: C34H39NO9S
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate
• SMILES: COC(=O)CCCSC1OC(CO)C(OCc2ccc(OC)cc2)C(O)C1NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H39NO9S/c1-40-22-15-13-21(14-16-22)19-42-32-28(18-36)44-33(45-17-7-12-29(37)41-2)30(31(32)38)35-34(39)43-20-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27/h3-6,8-11,13-16,27-28,30-33,36,38H,7,12,17-20H2,1-2H3,(H,35,39)
• InChIKey: PLZJTETXMBPASH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate?

The IUPAC name of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate (CID 20832550) is methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate.

What is the SMILES notation for methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate?

The canonical SMILES for methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate is COC(=O)CCCSC1OC(CO)C(OCc2ccc(OC)cc2)C(O)C1NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate?

The InChIKey is PLZJTETXMBPASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO9S/c1-40-22-15-13-21(14-16-22)19-42-32-28(18-36)44-33(45-17-7-12-29(37)41-2)30(31(32)38)35-34(39)43-20-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27/h3-6,8-11,13-16,27-28,30-33,36,38H,7,12,17-20H2,1-2H3,(H,35,39).

What are the key properties of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate?

methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate has a molecular weight of 637.75 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanylbutanoate is sourced from PubChem (CID 20832550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).