(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C27H29NO3 — CID 11069733

IUPAC(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)[C@@H]2[C@@H](C)[C@@H]3C=C[C@H]2C3)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3/c1-17(2)24-27(21-10-6-4-7-11-21,22-12-8-5-9-13-22)31-26(30)28(24)25(29)23-18(3)19-14-15-20(23)16-19/h4-15,17-20,23-24H,16H2,1-3H3/t18-,19+,20-,23+,24-/m0/s1
InChIKeyDTGJLRGZGSCIEA-ICWLXMKVSA-N
MW415.53 g/mol
LogP5.39
Rot. Bonds4

About (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11069733) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11069733
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)[C@@H]2[C@@H](C)[C@@H]3C=C[C@H]2C3)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3/c1-17(2)24-27(21-10-6-4-7-11-21,22-12-8-5-9-13-22)31-26(30)28(24)25(29)23-18(3)19-14-15-20(23)16-19/h4-15,17-20,23-24H,16H2,1-3H3/t18-,19+,20-,23+,24-/m0/s1
InChIKeyDTGJLRGZGSCIEA-ICWLXMKVSA-N
XLogP5.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11069733) is (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)[C@@H]2[C@@H](C)[C@@H]3C=C[C@H]2C3)C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DTGJLRGZGSCIEA-ICWLXMKVSA-N. The full InChI is InChI=1S/C27H29NO3/c1-17(2)24-27(21-10-6-4-7-11-21,22-12-8-5-9-13-22)31-26(30)28(24)25(29)23-18(3)19-14-15-20(23)16-19/h4-15,17-20,23-24H,16H2,1-3H3/t18-,19+,20-,23+,24-/m0/s1.
What are the key properties of (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 415.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11069733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).