2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C21H32O5 — CID 18684318

IUPAC2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CCC(C2)C1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C21H32O5/c1-20(2)14-7-8-21(20,3)15(10-14)26-19(23)17-13-6-5-12(9-13)16(17)18(22)25-11-24-4/h12-17H,5-11H2,1-4H3
InChIKeyZZLAOOPEHUPMCC-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.55
Rot. Bonds5

About 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18684318) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID18684318
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CCC(C2)C1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C21H32O5/c1-20(2)14-7-8-21(20,3)15(10-14)26-19(23)17-13-6-5-12(9-13)16(17)18(22)25-11-24-4/h12-17H,5-11H2,1-4H3
InChIKeyZZLAOOPEHUPMCC-UHFFFAOYSA-N
XLogP3.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 54298595
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620

Frequently Asked Questions

What is the IUPAC name of 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684318) is 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is COCOC(=O)C1C2CCC(C2)C1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ZZLAOOPEHUPMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-20(2)14-7-8-21(20,3)15(10-14)26-19(23)17-13-6-5-12(9-13)16(17)18(22)25-11-24-4/h12-17H,5-11H2,1-4H3.
What are the key properties of 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18684318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).