dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

C22H32O5 — CID 101427087

IUPACdimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@]2(C)O[C@@H]2CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1
InChIInChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22+/m1/s1
InChIKeyOQZOTIXASJTXOV-JITFZGDKSA-N
MW376.49 g/mol
LogP4.28
Rot. Bonds3

About dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate (PubChem CID 101427087) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
PubChem CID101427087
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namedimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@]2(C)O[C@@H]2CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1
InChIInChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22+/m1/s1
InChIKeyOQZOTIXASJTXOV-JITFZGDKSA-N
XLogP4.28
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,4Z,6E,10Z,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 11749222
dimethyl (1R,4Z,6E,10E,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 162939114
methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate
CID 71520811
methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
CID 162885060
methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
CID 10544586
methyl (1S,5Z,7E)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 73350688
methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 162965491
methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate
CID 15450374
acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 23079627
(4E,8Z,10Z)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 20847666
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The IUPAC name of dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate (CID 101427087) is dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate is COC(=O)/C1=C\CC[C@]2(C)O[C@@H]2CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1.
What is the InChIKey of dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The InChIKey is OQZOTIXASJTXOV-JITFZGDKSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22+/m1/s1.
What are the key properties of dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate has a molecular weight of 376.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate is sourced from PubChem (CID 101427087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).