(4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

C21H19NO4 — CID 100995555

IUPAC(4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1=C(C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H19NO4/c1-11-16(17-13-7-8-14(9-13)18(17)19(11)23)20(24)22-15(10-26-21(22)25)12-5-3-2-4-6-12/h2-8,13-15,17-18H,9-10H2,1H3/t13-,14+,15+,17-,18-/m0/s1
InChIKeyCOZWFBYGDCDLBT-INSJMTBZSA-N
MW349.39 g/mol
LogP3.04
Rot. Bonds2

About (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 100995555) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID100995555
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1=C(C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H19NO4/c1-11-16(17-13-7-8-14(9-13)18(17)19(11)23)20(24)22-15(10-26-21(22)25)12-5-3-2-4-6-12/h2-8,13-15,17-18H,9-10H2,1H3/t13-,14+,15+,17-,18-/m0/s1
InChIKeyCOZWFBYGDCDLBT-INSJMTBZSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (CID 100995555) is (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is CC1=C(C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is COZWFBYGDCDLBT-INSJMTBZSA-N. The full InChI is InChI=1S/C21H19NO4/c1-11-16(17-13-7-8-14(9-13)18(17)19(11)23)20(24)22-15(10-26-21(22)25)12-5-3-2-4-6-12/h2-8,13-15,17-18H,9-10H2,1H3/t13-,14+,15+,17-,18-/m0/s1.
What are the key properties of (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 349.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1R,2R,6S,7S)-4-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 100995555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).