dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

C26H26O6 — CID 10862991

IUPACdimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C26H26O6/c1-29-25(27)21-19-13-14-20(22(21)26(28)30-2)24(32-16-18-11-7-4-8-12-18)23(19)31-15-17-9-5-3-6-10-17/h3-14,19-20,23-24H,15-16H2,1-2H3/t19-,20+,23-,24-/m1/s1
InChIKeyLULAQTPSTHNORH-WNXIRNOKSA-N
MW434.49 g/mol
LogP3.62
Rot. Bonds8

About dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (PubChem CID 10862991) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
PubChem CID10862991
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Namedimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C26H26O6/c1-29-25(27)21-19-13-14-20(22(21)26(28)30-2)24(32-16-18-11-7-4-8-12-18)23(19)31-15-17-9-5-3-6-10-17/h3-14,19-20,23-24H,15-16H2,1-2H3/t19-,20+,23-,24-/m1/s1
InChIKeyLULAQTPSTHNORH-WNXIRNOKSA-N
XLogP3.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one
CID 71376206
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate
CID 102214934
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (CID 10862991) is dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The InChIKey is LULAQTPSTHNORH-WNXIRNOKSA-N. The full InChI is InChI=1S/C26H26O6/c1-29-25(27)21-19-13-14-20(22(21)26(28)30-2)24(32-16-18-11-7-4-8-12-18)23(19)31-15-17-9-5-3-6-10-17/h3-14,19-20,23-24H,15-16H2,1-2H3/t19-,20+,23-,24-/m1/s1.
What are the key properties of dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 10862991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).