[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C29H31F7N4O7 — CID 122576640

About [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 122576640) has the molecular formula C29H31F7N4O7 and a molecular weight of 680.57 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• PubChem CID: 122576640
• Molecular Formula: C29H31F7N4O7
• Molecular Weight: 680.57 g/mol
• Exact Mass: 680.21
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• SMILES: CCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)C(F)(F)F)cc4)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C29H31F7N4O7/c1-5-14-44-22-21(42-3)16(2)45-25(23(22)43-4)46-26(41)38-18-8-6-17(7-9-18)24-37-15-40(39-24)19-10-12-20(13-11-19)47-29(35,36)27(30,31)28(32,33)34/h6-13,15-16,21-23,25H,5,14H2,1-4H3,(H,38,41)/t16-,21-,22+,23+,25-/m0/s1
• InChIKey: UTRXBIOUDDJRAQ-IZKMSSHQSA-N
• XLogP: 6.22
• TPSA: 115.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 122576640) is [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is CCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)C(F)(F)F)cc4)n3)cc2)[C@@H]1OC.

What is the InChIKey of [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The InChIKey is UTRXBIOUDDJRAQ-IZKMSSHQSA-N. The full InChI is InChI=1S/C29H31F7N4O7/c1-5-14-44-22-21(42-3)16(2)45-25(23(22)43-4)46-26(41)38-18-8-6-17(7-9-18)24-37-15-40(39-24)19-10-12-20(13-11-19)47-29(35,36)27(30,31)28(32,33)34/h6-13,15-16,21-23,25H,5,14H2,1-4H3,(H,38,41)/t16-,21-,22+,23+,25-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 680.57 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 122576640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).