1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate

C14H22O4 — CID 134992311

IUPAC1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)C)CC(C)=CC[C@@H]1C
InChIInChI=1S/C14H22O4/c1-9(2)18-13(16)14(12(15)17-5)8-10(3)6-7-11(14)4/h6,9,11H,7-8H2,1-5H3/t11-,14+/m0/s1
InChIKeyPOVUAVQKPSSEGL-SMDDNHRTSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds3

About 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate

1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 134992311) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID134992311
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)C)CC(C)=CC[C@@H]1C
InChIInChI=1S/C14H22O4/c1-9(2)18-13(16)14(12(15)17-5)8-10(3)6-7-11(14)4/h6,9,11H,7-8H2,1-5H3/t11-,14+/m0/s1
InChIKeyPOVUAVQKPSSEGL-SMDDNHRTSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
3-Cyclohexene-1-methanol, alpha,4,6,6-tetramethyl-, 1-acetate
CID 112702
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11817979
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
Diethyl bis(2-methylprop-2-en-1-yl)propanedioate
CID 240537
Diethyl cyclohex-3-ene-1,1-dicarboxylate
CID 283136
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4,6-dimethyl-, ethyl ester
CID 106763
Diethyl 3-methylcyclohept-3-ene-1,1-dicarboxylate
CID 10658602

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate (CID 134992311) is 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate is COC(=O)[C@@]1(C(=O)OC(C)C)CC(C)=CC[C@@H]1C.
What is the InChIKey of 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is POVUAVQKPSSEGL-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)18-13(16)14(12(15)17-5)8-10(3)6-7-11(14)4/h6,9,11H,7-8H2,1-5H3/t11-,14+/m0/s1.
What are the key properties of 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 1-O'-propan-2-yl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134992311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).