3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one

C33H41F3N2O7SSi — CID 72697508

IUPAC3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2c3ccccc3C3=C(O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](C(F)(F)F)[C@@H](C(=O)N4CCOC4=O)[C@@H]32)cc1
InChIInChI=1S/C33H41F3N2O7SSi/c1-19(2)47(20(3)4,21(5)6)45-27-18-25(33(34,35)36)29(31(39)37-16-17-44-32(37)40)30-28(27)24-10-8-9-11-26(24)38(30)46(41,42)23-14-12-22(43-7)13-15-23/h8-15,19-21,25,29-30H,16-18H2,1-7H3/t25-,29+,30+/m0/s1
InChIKeyIJMYTIWEDHFFRN-AWJLRTIGSA-N
MW694.85 g/mol
LogP7.35
Rot. Bonds9

About 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one

3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 72697508) has the molecular formula C33H41F3N2O7SSi and a molecular weight of 694.85 g/mol. Its IUPAC name is 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one
PubChem CID72697508
Molecular FormulaC33H41F3N2O7SSi
Molecular Weight694.85 g/mol
Exact Mass694.24
IUPAC Name3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2c3ccccc3C3=C(O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](C(F)(F)F)[C@@H](C(=O)N4CCOC4=O)[C@@H]32)cc1
InChIInChI=1S/C33H41F3N2O7SSi/c1-19(2)47(20(3)4,21(5)6)45-27-18-25(33(34,35)36)29(31(39)37-16-17-44-32(37)40)30-28(27)24-10-8-9-11-26(24)38(30)46(41,42)23-14-12-22(43-7)13-15-23/h8-15,19-21,25,29-30H,16-18H2,1-7H3/t25-,29+,30+/m0/s1
InChIKeyIJMYTIWEDHFFRN-AWJLRTIGSA-N
XLogP7.35
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.85
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one (CID 72697508) is 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one is COc1ccc(S(=O)(=O)N2c3ccccc3C3=C(O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](C(F)(F)F)[C@@H](C(=O)N4CCOC4=O)[C@@H]32)cc1.
What is the InChIKey of 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is IJMYTIWEDHFFRN-AWJLRTIGSA-N. The full InChI is InChI=1S/C33H41F3N2O7SSi/c1-19(2)47(20(3)4,21(5)6)45-27-18-25(33(34,35)36)29(31(39)37-16-17-44-32(37)40)30-28(27)24-10-8-9-11-26(24)38(30)46(41,42)23-14-12-22(43-7)13-15-23/h8-15,19-21,25,29-30H,16-18H2,1-7H3/t25-,29+,30+/m0/s1.
What are the key properties of 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one?
3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 694.85 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,9aS)-9-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxy-1,2,3,9a-tetrahydrocarbazole-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 72697508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).