[(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate

C25H34O4 — CID 101392447

IUPAC[(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate
SMILESC=CC[C@]12CC[C@H]([C@@H](OC(C)(C)C)[C@H]1OC(=O)C1(c3ccccc3)CO1)C2(C)C
InChIInChI=1S/C25H34O4/c1-7-14-24-15-13-18(23(24,5)6)19(29-22(2,3)4)20(24)28-21(26)25(16-27-25)17-11-9-8-10-12-17/h7-12,18-20H,1,13-16H2,2-6H3/t18-,19-,20-,24+,25?/m1/s1
InChIKeyJMWOBBAYEPDRSB-PSCLTHAASA-N
MW398.54 g/mol
LogP5.02
Rot. Bonds6

About [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate

[(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate (PubChem CID 101392447) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate
PubChem CID101392447
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate
SMILESC=CC[C@]12CC[C@H]([C@@H](OC(C)(C)C)[C@H]1OC(=O)C1(c3ccccc3)CO1)C2(C)C
InChIInChI=1S/C25H34O4/c1-7-14-24-15-13-18(23(24,5)6)19(29-22(2,3)4)20(24)28-21(26)25(16-27-25)17-11-9-8-10-12-17/h7-12,18-20H,1,13-16H2,2-6H3/t18-,19-,20-,24+,25?/m1/s1
InChIKeyJMWOBBAYEPDRSB-PSCLTHAASA-N
XLogP5.02
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate?
The IUPAC name of [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate (CID 101392447) is [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate.
What is the SMILES notation for [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate?
The canonical SMILES for [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate is C=CC[C@]12CC[C@H]([C@@H](OC(C)(C)C)[C@H]1OC(=O)C1(c3ccccc3)CO1)C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate?
The InChIKey is JMWOBBAYEPDRSB-PSCLTHAASA-N. The full InChI is InChI=1S/C25H34O4/c1-7-14-24-15-13-18(23(24,5)6)19(29-22(2,3)4)20(24)28-21(26)25(16-27-25)17-11-9-8-10-12-17/h7-12,18-20H,1,13-16H2,2-6H3/t18-,19-,20-,24+,25?/m1/s1.
What are the key properties of [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate?
[(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S)-7,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-phenyloxirane-2-carboxylate is sourced from PubChem (CID 101392447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).