bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C25H34O4 — CID 59449195

IUPACbis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCC1CC2CCC1C2)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C25H34O4/c26-24(28-12-20-9-14-1-3-16(20)7-14)22-18-5-6-19(11-18)23(22)25(27)29-13-21-10-15-2-4-17(21)8-15/h5-6,14-23H,1-4,7-13H2/t14?,15?,16?,17?,18?,19?,20?,21?,22-,23+
InChIKeyFFIMJEFGVFYEBL-AYVXSLDASA-N
MW398.54 g/mol
LogP4.38
Rot. Bonds6

About bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 59449195) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID59449195
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namebis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCC1CC2CCC1C2)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C25H34O4/c26-24(28-12-20-9-14-1-3-16(20)7-14)22-18-5-6-19(11-18)23(22)25(27)29-13-21-10-15-2-4-17(21)8-15/h5-6,14-23H,1-4,7-13H2/t14?,15?,16?,17?,18?,19?,20?,21?,22-,23+
InChIKeyFFIMJEFGVFYEBL-AYVXSLDASA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 18684328
3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane
CID 159696186
2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 66902864
3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134267675
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl N-phenylcarbamate
CID 98115390
O-(2-bicyclo[2.2.1]heptanylmethyl)hydroxylamine;hydrochloride
CID 67132086
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90693424
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate
CID 122575744
(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124747079

Frequently Asked Questions

What is the IUPAC name of bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 59449195) is bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OCC1CC2CCC1C2)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is FFIMJEFGVFYEBL-AYVXSLDASA-N. The full InChI is InChI=1S/C25H34O4/c26-24(28-12-20-9-14-1-3-16(20)7-14)22-18-5-6-19(11-18)23(22)25(27)29-13-21-10-15-2-4-17(21)8-15/h5-6,14-23H,1-4,7-13H2/t14?,15?,16?,17?,18?,19?,20?,21?,22-,23+.
What are the key properties of bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 398.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 59449195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).