3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

C28H28O10 — CID 58500784

IUPAC3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESO=C(O)C1C2C=CC(C(C(=O)O)C2C(=O)OCc2ccc(CO)cc2)C1C(=O)OCc1ccc(CO)cc1
InChIInChI=1S/C28H28O10/c29-11-15-1-5-17(6-2-15)13-37-27(35)23-19-9-10-20(21(23)25(31)32)24(22(19)26(33)34)28(36)38-14-18-7-3-16(12-30)4-8-18/h1-10,19-24,29-30H,11-14H2,(H,31,32)(H,33,34)
InChIKeyCQXATWSRTCGHTR-UHFFFAOYSA-N
MW524.52 g/mol
LogP1.91
Rot. Bonds10

About 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (PubChem CID 58500784) has the molecular formula C28H28O10 and a molecular weight of 524.52 g/mol. Its IUPAC name is 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
PubChem CID58500784
Molecular FormulaC28H28O10
Molecular Weight524.52 g/mol
Exact Mass524.17
IUPAC Name3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESO=C(O)C1C2C=CC(C(C(=O)O)C2C(=O)OCc2ccc(CO)cc2)C1C(=O)OCc1ccc(CO)cc1
InChIInChI=1S/C28H28O10/c29-11-15-1-5-17(6-2-15)13-37-27(35)23-19-9-10-20(21(23)25(31)32)24(22(19)26(33)34)28(36)38-14-18-7-3-16(12-30)4-8-18/h1-10,19-24,29-30H,11-14H2,(H,31,32)(H,33,34)
InChIKeyCQXATWSRTCGHTR-UHFFFAOYSA-N
XLogP1.91
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 58500776
(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 98155932
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51414163
2-[[4-(hydroxymethyl)phenyl]methoxy]acetic acid
CID 96559713
trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
CID 156666228
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
(1S,2S,3R,4S,5R,6R)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 26987924

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The IUPAC name of 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (CID 58500784) is 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.
What is the SMILES notation for 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The canonical SMILES for 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is O=C(O)C1C2C=CC(C(C(=O)O)C2C(=O)OCc2ccc(CO)cc2)C1C(=O)OCc1ccc(CO)cc1.
What is the InChIKey of 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The InChIKey is CQXATWSRTCGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O10/c29-11-15-1-5-17(6-2-15)13-37-27(35)23-19-9-10-20(21(23)25(31)32)24(22(19)26(33)34)28(36)38-14-18-7-3-16(12-30)4-8-18/h1-10,19-24,29-30H,11-14H2,(H,31,32)(H,33,34).
What are the key properties of 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid has a molecular weight of 524.52 g/mol, XLogP of 1.91, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is sourced from PubChem (CID 58500784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).