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

C20H22O6 — CID 101457418

IUPACmethyl (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
SMILESCOC(=O)C1[C@H]2OC3=C(C(=O)CC(C)(C)C3)[C@@H]1c1ccc(OC)cc1O2
InChIInChI=1S/C20H22O6/c1-20(2)8-12(21)16-14(9-20)26-19-17(18(22)24-4)15(16)11-6-5-10(23-3)7-13(11)25-19/h5-7,15,17,19H,8-9H2,1-4H3/t15-,17?,19+/m0/s1
InChIKeyGYTHCHCSCBNZOL-APROBQCTSA-N
MW358.39 g/mol
LogP2.96
Rot. Bonds2

About 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

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 (PubChem CID 101457418) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101457418
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namemethyl (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
SMILESCOC(=O)C1[C@H]2OC3=C(C(=O)CC(C)(C)C3)[C@@H]1c1ccc(OC)cc1O2
InChIInChI=1S/C20H22O6/c1-20(2)8-12(21)16-14(9-20)26-19-17(18(22)24-4)15(16)11-6-5-10(23-3)7-13(11)25-19/h5-7,15,17,19H,8-9H2,1-4H3/t15-,17?,19+/m0/s1
InChIKeyGYTHCHCSCBNZOL-APROBQCTSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 155927611
methyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072678
methyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072677
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
methyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099463
(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 15054473
ethyl (4R)-4-(2,5-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966814
4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-N-phenyl-6,8-dihydro-4H-chromene-3-carboxamide
CID 172676377
cyclopentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1[C@H]2OC3=C(C(=O)CC(C)(C)C3)[C@@H]1c1ccc(OC)cc1O2.
What is the InChIKey of 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?
The InChIKey is GYTHCHCSCBNZOL-APROBQCTSA-N. The full InChI is InChI=1S/C20H22O6/c1-20(2)8-12(21)16-14(9-20)26-19-17(18(22)24-4)15(16)11-6-5-10(23-3)7-13(11)25-19/h5-7,15,17,19H,8-9H2,1-4H3/t15-,17?,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101457418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).