[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate

C42H54O10 — CID 11193400

IUPAC[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
SMILESCOc1ccc(C(=O)CC(=O)O[C@@H]2[C@H]([C@@H]3[C@H]4CC[C@@](C)([C@@H]3OC(=O)CC(=O)c3ccc(OC)c(OC)c3)C4(C)C)[C@H]3CC[C@]2(C)C3(C)C)cc1OC
InChIInChI=1S/C42H54O10/c1-39(2)25-15-17-41(39,5)37(51-33(45)21-27(43)23-11-13-29(47-7)31(19-23)49-9)35(25)36-26-16-18-42(6,40(26,3)4)38(36)52-34(46)22-28(44)24-12-14-30(48-8)32(20-24)50-10/h11-14,19-20,25-26,35-38H,15-18,21-22H2,1-10H3/t25-,26-,35+,36+,37-,38-,41+,42+/m1/s1
InChIKeyONVTYPRXDLHHJO-NRLMDHNLSA-N
MW718.88 g/mol
LogP7.53
Rot. Bonds13

About [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate

[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate (PubChem CID 11193400) has the molecular formula C42H54O10 and a molecular weight of 718.88 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
PubChem CID11193400
Molecular FormulaC42H54O10
Molecular Weight718.88 g/mol
Exact Mass718.37
IUPAC Name[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
SMILESCOc1ccc(C(=O)CC(=O)O[C@@H]2[C@H]([C@@H]3[C@H]4CC[C@@](C)([C@@H]3OC(=O)CC(=O)c3ccc(OC)c(OC)c3)C4(C)C)[C@H]3CC[C@]2(C)C3(C)C)cc1OC
InChIInChI=1S/C42H54O10/c1-39(2)25-15-17-41(39,5)37(51-33(45)21-27(43)23-11-13-29(47-7)31(19-23)49-9)35(25)36-26-16-18-42(6,40(26,3)4)38(36)52-34(46)22-28(44)24-12-14-30(48-8)32(20-24)50-10/h11-14,19-20,25-26,35-38H,15-18,21-22H2,1-10H3/t25-,26-,35+,36+,37-,38-,41+,42+/m1/s1
InChIKeyONVTYPRXDLHHJO-NRLMDHNLSA-N
XLogP7.53
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
The IUPAC name of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate (CID 11193400) is [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
The canonical SMILES for [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate is COc1ccc(C(=O)CC(=O)O[C@@H]2[C@H]([C@@H]3[C@H]4CC[C@@](C)([C@@H]3OC(=O)CC(=O)c3ccc(OC)c(OC)c3)C4(C)C)[C@H]3CC[C@]2(C)C3(C)C)cc1OC.
What is the InChIKey of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
The InChIKey is ONVTYPRXDLHHJO-NRLMDHNLSA-N. The full InChI is InChI=1S/C42H54O10/c1-39(2)25-15-17-41(39,5)37(51-33(45)21-27(43)23-11-13-29(47-7)31(19-23)49-9)35(25)36-26-16-18-42(6,40(26,3)4)38(36)52-34(46)22-28(44)24-12-14-30(48-8)32(20-24)50-10/h11-14,19-20,25-26,35-38H,15-18,21-22H2,1-10H3/t25-,26-,35+,36+,37-,38-,41+,42+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate has a molecular weight of 718.88 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 11193400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).