[(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate

C33H27F2N3O7S — CID 155015979

About [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate

[(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate (PubChem CID 155015979) has the molecular formula C33H27F2N3O7S and a molecular weight of 647.66 g/mol. Its IUPAC name is [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate.

Molecular Properties

• Compound Name: [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate
• PubChem CID: 155015979
• Molecular Formula: C33H27F2N3O7S
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.15
• IUPAC Name: [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate
• SMILES: O=C(Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)OC1CCOCC1
• InChI: InChI=1S/C33H27F2N3O7S/c34-23-6-5-21-26(27(23)35)22-10-16-46-31(22)20-4-2-1-3-19(20)28(21)38-25-17-43-15-12-36(25)32(40)29-30(24(39)7-11-37(29)38)45-33(41)44-18-8-13-42-14-9-18/h1-7,10-11,16,18,25,28H,8-9,12-15,17H2/t25-,28-/m1/s1
• InChIKey: JIEYAXKRVUOFPV-LEAFIULHSA-N
• XLogP: 5.07
• TPSA: 99.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?

The IUPAC name of [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate (CID 155015979) is [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate.

What is the SMILES notation for [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?

The canonical SMILES for [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate is O=C(Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)OC1CCOCC1.

What is the InChIKey of [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?

The InChIKey is JIEYAXKRVUOFPV-LEAFIULHSA-N. The full InChI is InChI=1S/C33H27F2N3O7S/c34-23-6-5-21-26(27(23)35)22-10-16-46-31(22)20-4-2-1-3-19(20)28(21)38-25-17-43-15-12-36(25)32(40)29-30(24(39)7-11-37(29)38)45-33(41)44-18-8-13-42-14-9-18/h1-7,10-11,16,18,25,28H,8-9,12-15,17H2/t25-,28-/m1/s1.

What are the key properties of [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?

[(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate has a molecular weight of 647.66 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate is sourced from PubChem (CID 155015979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).