1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate

C15H24O4 — CID 134979348

IUPAC1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)CC(C)=CC[C@@H]1C
InChIInChI=1S/C15H24O4/c1-10-7-8-11(2)15(9-10,12(16)18-6)13(17)19-14(3,4)5/h7,11H,8-9H2,1-6H3/t11-,15+/m0/s1
InChIKeyPECNDAVUCVMCOR-XHDPSFHLSA-N
MW268.35 g/mol
LogP2.86
Rot. Bonds2

About 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate

1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 134979348) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID134979348
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)CC(C)=CC[C@@H]1C
InChIInChI=1S/C15H24O4/c1-10-7-8-11(2)15(9-10,12(16)18-6)13(17)19-14(3,4)5/h7,11H,8-9H2,1-6H3/t11-,15+/m0/s1
InChIKeyPECNDAVUCVMCOR-XHDPSFHLSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.86
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

Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
dimethyl 2-[(E)-3-cyclopropyl-2-methylprop-2-enyl]-2-prop-2-enylpropanedioate
CID 101945243
Diethyl cyclohex-3-ene-1,1-dicarboxylate
CID 283136
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4,6-dimethyl-, ethyl ester
CID 106763
Diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate
CID 90084385
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
Dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate
CID 11323184

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate (CID 134979348) is 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate is COC(=O)[C@@]1(C(=O)OC(C)(C)C)CC(C)=CC[C@@H]1C.
What is the InChIKey of 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is PECNDAVUCVMCOR-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-7-8-11(2)15(9-10,12(16)18-6)13(17)19-14(3,4)5/h7,11H,8-9H2,1-6H3/t11-,15+/m0/s1.
What are the key properties of 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate?
1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-methyl (1R,6S)-3,6-dimethylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134979348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).