methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C18H26O4 — CID 11150914

IUPACmethyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOCOC[C@H]1C(C(=O)OC)=C(C(C)C)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H26O4/c1-10(2)14-16-12-6-5-11(7-12)15(16)13(8-22-9-20-3)17(14)18(19)21-4/h5-6,10-13,15-16H,7-9H2,1-4H3/t11-,12+,13+,15+,16-/m0/s1
InChIKeyLSZVOOUJECVMIZ-HGYYMRRCSA-N
MW306.40 g/mol
LogP2.80
Rot. Bonds6

About methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 11150914) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID11150914
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOCOC[C@H]1C(C(=O)OC)=C(C(C)C)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H26O4/c1-10(2)14-16-12-6-5-11(7-12)15(16)13(8-22-9-20-3)17(14)18(19)21-4/h5-6,10-13,15-16H,7-9H2,1-4H3/t11-,12+,13+,15+,16-/m0/s1
InChIKeyLSZVOOUJECVMIZ-HGYYMRRCSA-N
XLogP2.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate with MolForge

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Related Compounds

methyl (7R)-tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134960738
methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 11189105
4,9-Dicarbomethoxytricyclo[5,2,1,02,6]deca-3,8-diene
CID 129680703
methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134875183
methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134922786
methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
CID 134960739
dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate
CID 135005439
CID 135045829
CID 135045829
Dimethyl tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
CID 296888
Tricyclo[5.2.1.0(2,6)]deca-3,6-diene-8,9-dicarboxylic acid, 4-methyl-, dimethyl ester, endo-
CID 556753
Diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
CID 15289128
5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 22815816

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 11150914) is methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is COCOC[C@H]1C(C(=O)OC)=C(C(C)C)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is LSZVOOUJECVMIZ-HGYYMRRCSA-N. The full InChI is InChI=1S/C18H26O4/c1-10(2)14-16-12-6-5-11(7-12)15(16)13(8-22-9-20-3)17(14)18(19)21-4/h5-6,10-13,15-16H,7-9H2,1-4H3/t11-,12+,13+,15+,16-/m0/s1.
What are the key properties of methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 11150914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).