(1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

C31H30F3N3O6S — CID 169314765

About (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

(1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 169314765) has the molecular formula C31H30F3N3O6S and a molecular weight of 629.66 g/mol. Its IUPAC name is (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• PubChem CID: 169314765
• Molecular Formula: C31H30F3N3O6S
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.18
• IUPAC Name: (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• SMILES: CO[C@@H]1CS[C@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(OCc4ccccc4)c2C3=O)O1
• InChI: InChI=1S/C31H30F3N3O6S/c1-17-8-9-31(43-25(41-2)16-44-31)24-14-36(17)30(40)26-28(42-15-18-6-4-3-5-7-18)27(38)21(13-37(24)26)29(39)35-12-20-22(33)10-19(32)11-23(20)34/h3-7,10-11,13,17,24-25H,8-9,12,14-16H2,1-2H3,(H,35,39)/t17-,24+,25-,31-/m0/s1
• InChIKey: UCGBSFNDNDZKLW-RNIWYMOTSA-N
• XLogP: 4.39
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

The IUPAC name of (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 169314765) is (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

What is the SMILES notation for (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

The canonical SMILES for (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is CO[C@@H]1CS[C@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(OCc4ccccc4)c2C3=O)O1.

What is the InChIKey of (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

The InChIKey is UCGBSFNDNDZKLW-RNIWYMOTSA-N. The full InChI is InChI=1S/C31H30F3N3O6S/c1-17-8-9-31(43-25(41-2)16-44-31)24-14-36(17)30(40)26-28(42-15-18-6-4-3-5-7-18)27(38)21(13-37(24)26)29(39)35-12-20-22(33)10-19(32)11-23(20)34/h3-7,10-11,13,17,24-25H,8-9,12,14-16H2,1-2H3,(H,35,39)/t17-,24+,25-,31-/m0/s1.

What are the key properties of (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

(1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide has a molecular weight of 629.66 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 169314765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).