ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate

C19H20O6 — CID 72736690

IUPACethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2OC3=C(C(=O)CCC3)[C@H]1c1ccc(OC)cc1O2
InChIInChI=1S/C19H20O6/c1-3-23-18(21)17-15-11-8-7-10(22-2)9-14(11)25-19(17)24-13-6-4-5-12(20)16(13)15/h7-9,15,17,19H,3-6H2,1-2H3/t15-,17-,19-/m1/s1
InChIKeyZTVGHEBHMZICPJ-SZVBFZGTSA-N
MW344.36 g/mol
LogP2.71
Rot. Bonds3

About ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate

ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate (PubChem CID 72736690) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
PubChem CID72736690
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Nameethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2OC3=C(C(=O)CCC3)[C@H]1c1ccc(OC)cc1O2
InChIInChI=1S/C19H20O6/c1-3-23-18(21)17-15-11-8-7-10(22-2)9-14(11)25-19(17)24-13-6-4-5-12(20)16(13)15/h7-9,15,17,19H,3-6H2,1-2H3/t15-,17-,19-/m1/s1
InChIKeyZTVGHEBHMZICPJ-SZVBFZGTSA-N
XLogP2.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate with MolForge

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Related Compounds

methyl (1S,9S)-5-methoxy-13,13-dimethyl-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
CID 101457418
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate
CID 72736692
ethyl 4-(2,4-dimethoxyphenyl)-2-ethylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3563043
ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592
diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
CID 134786758
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847639
ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786268
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848187
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one
CID 102124803

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate?
The IUPAC name of ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate (CID 72736690) is ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate.
What is the SMILES notation for ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate?
The canonical SMILES for ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate is CCOC(=O)[C@@H]1[C@@H]2OC3=C(C(=O)CCC3)[C@H]1c1ccc(OC)cc1O2.
What is the InChIKey of ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate?
The InChIKey is ZTVGHEBHMZICPJ-SZVBFZGTSA-N. The full InChI is InChI=1S/C19H20O6/c1-3-23-18(21)17-15-11-8-7-10(22-2)9-14(11)25-19(17)24-13-6-4-5-12(20)16(13)15/h7-9,15,17,19H,3-6H2,1-2H3/t15-,17-,19-/m1/s1.
What are the key properties of ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate?
ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate is sourced from PubChem (CID 72736690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).