methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate

C22H34O4 — CID 46186117

IUPACmethyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
SMILESCOC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/C=C(/C(C)(C)OC)CC1
InChIInChI=1S/C22H34O4/c1-16-9-12-18(21(2,3)25-6)13-11-17(20(23)24-5)8-7-15-22(4)19(26-22)14-10-16/h8-9,12,19H,7,10-11,13-15H2,1-6H3/b16-9+,17-8+,18-12+/t19-,22-/m0/s1
InChIKeyQBAHATLPNPAHMV-WLGSBYHKSA-N
MW362.51 g/mol
LogP4.90
Rot. Bonds3

About methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate

methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate (PubChem CID 46186117) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
PubChem CID46186117
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namemethyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
SMILESCOC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/C=C(/C(C)(C)OC)CC1
InChIInChI=1S/C22H34O4/c1-16-9-12-18(21(2,3)25-6)13-11-17(20(23)24-5)8-7-15-22(4)19(26-22)14-10-16/h8-9,12,19H,7,10-11,13-15H2,1-6H3/b16-9+,17-8+,18-12+/t19-,22-/m0/s1
InChIKeyQBAHATLPNPAHMV-WLGSBYHKSA-N
XLogP4.90
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
The IUPAC name of methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate (CID 46186117) is methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate.
What is the SMILES notation for methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
The canonical SMILES for methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate is COC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/C=C(/C(C)(C)OC)CC1.
What is the InChIKey of methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
The InChIKey is QBAHATLPNPAHMV-WLGSBYHKSA-N. The full InChI is InChI=1S/C22H34O4/c1-16-9-12-18(21(2,3)25-6)13-11-17(20(23)24-5)8-7-15-22(4)19(26-22)14-10-16/h8-9,12,19H,7,10-11,13-15H2,1-6H3/b16-9+,17-8+,18-12+/t19-,22-/m0/s1.
What are the key properties of methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4E,8E,10E,14S)-8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate is sourced from PubChem (CID 46186117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).