(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C20H24O7 — CID 59710771

IUPAC(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)[C@H]1C2CC([C@@H](C)[C@H]2C(=O)OCc2ccc(OC)cc2)[C@H]1C(=O)O
InChIInChI=1S/C20H24O7/c1-10-13-8-14(17(19(23)26-3)16(13)18(21)22)15(10)20(24)27-9-11-4-6-12(25-2)7-5-11/h4-7,10,13-17H,8-9H2,1-3H3,(H,21,22)/t10-,13?,14?,15-,16-,17+/m1/s1
InChIKeyMWOCKBHGHHIVPC-RRXICJGRSA-N
MW376.41 g/mol
LogP2.13
Rot. Bonds6

About (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59710771) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID59710771
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)[C@H]1C2CC([C@@H](C)[C@H]2C(=O)OCc2ccc(OC)cc2)[C@H]1C(=O)O
InChIInChI=1S/C20H24O7/c1-10-13-8-14(17(19(23)26-3)16(13)18(21)22)15(10)20(24)27-9-11-4-6-12(25-2)7-5-11/h4-7,10,13-17H,8-9H2,1-3H3,(H,21,22)/t10-,13?,14?,15-,16-,17+/m1/s1
InChIKeyMWOCKBHGHHIVPC-RRXICJGRSA-N
XLogP2.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid;5-O-[(4-methoxyphenyl)methyl] 2-O,3-O-dimethyl (2R,3S,5R,6R)-6-methylbicyclo[2.2.1]heptane-2,3,5-tricarboxylate;(4-methoxyphenyl)methyl (2R,6S,8R,9R)-9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 91023016
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
CID 141135197
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
7-O-[2-(4-methoxyphenyl)-2-oxoethyl] 6-O-methyl (1S,2R,4R,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
CID 100884319
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(4-methoxyphenyl)methyl 4-formyloxycyclohexane-1-carboxylate
CID 88671607

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 59710771) is (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)[C@H]1C2CC([C@@H](C)[C@H]2C(=O)OCc2ccc(OC)cc2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MWOCKBHGHHIVPC-RRXICJGRSA-N. The full InChI is InChI=1S/C20H24O7/c1-10-13-8-14(17(19(23)26-3)16(13)18(21)22)15(10)20(24)27-9-11-4-6-12(25-2)7-5-11/h4-7,10,13-17H,8-9H2,1-3H3,(H,21,22)/t10-,13?,14?,15-,16-,17+/m1/s1.
What are the key properties of (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59710771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).