diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate

C42H70O8 — CID 15470727

IUPACdiethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H](O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OCC(C)(C)C)C3(C)C)C=C[C@@H]1O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1OCC(C)(C)C)C2(C)C
InChIInChI=1S/C42H70O8/c1-15-45-35(43)29-27(49-31-25-19-21-41(13,39(25,9)10)33(31)47-23-37(3,4)5)17-18-28(30(29)36(44)46-16-2)50-32-26-20-22-42(14,40(26,11)12)34(32)48-24-38(6,7)8/h17-18,25-34H,15-16,19-24H2,1-14H3/t25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,41+,42+/m1/s1
InChIKeyJQOWWVBBKPJPSY-JOCWPYSPSA-N
MW703.01 g/mol
LogP8.20
Rot. Bonds12

About diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate

diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 15470727) has the molecular formula C42H70O8 and a molecular weight of 703.01 g/mol. Its IUPAC name is diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID15470727
Molecular FormulaC42H70O8
Molecular Weight703.01 g/mol
Exact Mass702.51
IUPAC Namediethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H](O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OCC(C)(C)C)C3(C)C)C=C[C@@H]1O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1OCC(C)(C)C)C2(C)C
InChIInChI=1S/C42H70O8/c1-15-45-35(43)29-27(49-31-25-19-21-41(13,39(25,9)10)33(31)47-23-37(3,4)5)17-18-28(30(29)36(44)46-16-2)50-32-26-20-22-42(14,40(26,11)12)34(32)48-24-38(6,7)8/h17-18,25-34H,15-16,19-24H2,1-14H3/t25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,41+,42+/m1/s1
InChIKeyJQOWWVBBKPJPSY-JOCWPYSPSA-N
XLogP8.20
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.01
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate (CID 15470727) is diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H](O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OCC(C)(C)C)C3(C)C)C=C[C@@H]1O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1OCC(C)(C)C)C2(C)C.
What is the InChIKey of diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is JQOWWVBBKPJPSY-JOCWPYSPSA-N. The full InChI is InChI=1S/C42H70O8/c1-15-45-35(43)29-27(49-31-25-19-21-41(13,39(25,9)10)33(31)47-23-37(3,4)5)17-18-28(30(29)36(44)46-16-2)50-32-26-20-22-42(14,40(26,11)12)34(32)48-24-38(6,7)8/h17-18,25-34H,15-16,19-24H2,1-14H3/t25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,41+,42+/m1/s1.
What are the key properties of diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate?
diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 703.01 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 15470727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).