(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

C60H70O20 — CID 91023016

IUPAC(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
SMILESCOC(=O)[C@@H]1C2CC([C@H](C(=O)OCc3ccc(OC)cc3)[C@@H]2C)[C@@H]1C(=O)OC.COC(=O)[C@H]1C2CC([C@@H](C)[C@H]2C(=O)OCc2ccc(OC)cc2)[C@H]1C(=O)O.COc1ccc(COC(=O)[C@H]2C3CC([C@H]2C)[C@H]2C(=O)OC(=O)[C@@H]32)cc1
InChIInChI=1S/C21H26O7.C20H24O7.C19H20O6/c1-11-14-9-15(18(20(23)27-4)17(14)19(22)26-3)16(11)21(24)28-10-12-5-7-13(25-2)8-6-12;1-10-13-8-14(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;1-9-12-7-13(16-15(12)18(21)25-19(16)22)14(9)17(20)24-8-10-3-5-11(23-2)6-4-10/h5-8,11,14-18H,9-10H2,1-4H3;4-7,10,13-17H,8-9H2,1-3H3,(H,21,22);3-6,9,12-16H,7-8H2,1-2H3/t11-,14?,15?,16-,17-,18+;10-,13?,14?,15-,16-,17+;9-,12?,13?,14-,15-,16+/m111/s1
InChIKeyYZVVYARPDXUYSD-QKQWDSMDSA-N
MW1111.20 g/mol
LogP6.31
Rot. Bonds16

About (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

(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 (PubChem CID 91023016) has the molecular formula C60H70O20 and a molecular weight of 1111.20 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;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.

Molecular Properties

Compound Name(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
PubChem CID91023016
Molecular FormulaC60H70O20
Molecular Weight1111.20 g/mol
Exact Mass1110.45
IUPAC Name(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
SMILESCOC(=O)[C@@H]1C2CC([C@H](C(=O)OCc3ccc(OC)cc3)[C@@H]2C)[C@@H]1C(=O)OC.COC(=O)[C@H]1C2CC([C@@H](C)[C@H]2C(=O)OCc2ccc(OC)cc2)[C@H]1C(=O)O.COc1ccc(COC(=O)[C@H]2C3CC([C@H]2C)[C@H]2C(=O)OC(=O)[C@@H]32)cc1
InChIInChI=1S/C21H26O7.C20H24O7.C19H20O6/c1-11-14-9-15(18(20(23)27-4)17(14)19(22)26-3)16(11)21(24)28-10-12-5-7-13(25-2)8-6-12;1-10-13-8-14(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;1-9-12-7-13(16-15(12)18(21)25-19(16)22)14(9)17(20)24-8-10-3-5-11(23-2)6-4-10/h5-8,11,14-18H,9-10H2,1-4H3;4-7,10,13-17H,8-9H2,1-3H3,(H,21,22);3-6,9,12-16H,7-8H2,1-2H3/t11-,14?,15?,16-,17-,18+;10-,13?,14?,15-,16-,17+;9-,12?,13?,14-,15-,16+/m111/s1
InChIKeyYZVVYARPDXUYSD-QKQWDSMDSA-N
XLogP6.31
TPSA266.16 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.20
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (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 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
CID 59710771
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
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
3-hydroxy-4,4-dimethyloxolan-2-one;(4-methoxyphenyl)methyl hydrogen carbonate
CID 70168376
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 70907910
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21127827
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299

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;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?
The IUPAC name of (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) is (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.
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;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?
The canonical SMILES for (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 is COC(=O)[C@@H]1C2CC([C@H](C(=O)OCc3ccc(OC)cc3)[C@@H]2C)[C@@H]1C(=O)OC.COC(=O)[C@H]1C2CC([C@@H](C)[C@H]2C(=O)OCc2ccc(OC)cc2)[C@H]1C(=O)O.COc1ccc(COC(=O)[C@H]2C3CC([C@H]2C)[C@H]2C(=O)OC(=O)[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is YZVVYARPDXUYSD-QKQWDSMDSA-N. The full InChI is InChI=1S/C21H26O7.C20H24O7.C19H20O6/c1-11-14-9-15(18(20(23)27-4)17(14)19(22)26-3)16(11)21(24)28-10-12-5-7-13(25-2)8-6-12;1-10-13-8-14(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;1-9-12-7-13(16-15(12)18(21)25-19(16)22)14(9)17(20)24-8-10-3-5-11(23-2)6-4-10/h5-8,11,14-18H,9-10H2,1-4H3;4-7,10,13-17H,8-9H2,1-3H3,(H,21,22);3-6,9,12-16H,7-8H2,1-2H3/t11-,14?,15?,16-,17-,18+;10-,13?,14?,15-,16-,17+;9-,12?,13?,14-,15-,16+/m111/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;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?
(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 has a molecular weight of 1111.20 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 19 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;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 is sourced from PubChem (CID 91023016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).