ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate

C20H30O5 — CID 122201892

IUPACethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate
SMILESC=CC[C@]12C=C[C@H](C[C@]1(COC)C(=O)OCC)[C@@H]1COC(C)(C)O[C@@H]12
InChIInChI=1S/C20H30O5/c1-6-9-19-10-8-14(15-12-24-18(3,4)25-16(15)19)11-20(19,13-22-5)17(21)23-7-2/h6,8,10,14-16H,1,7,9,11-13H2,2-5H3/t14-,15+,16+,19-,20+/m1/s1
InChIKeyCNPAYGHHICAYPK-GTXWJXBTSA-N
MW350.46 g/mol
LogP3.10
Rot. Bonds6

About ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate

ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate (PubChem CID 122201892) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate
PubChem CID122201892
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Nameethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate
SMILESC=CC[C@]12C=C[C@H](C[C@]1(COC)C(=O)OCC)[C@@H]1COC(C)(C)O[C@@H]12
InChIInChI=1S/C20H30O5/c1-6-9-19-10-8-14(15-12-24-18(3,4)25-16(15)19)11-20(19,13-22-5)17(21)23-7-2/h6,8,10,14-16H,1,7,9,11-13H2,2-5H3/t14-,15+,16+,19-,20+/m1/s1
InChIKeyCNPAYGHHICAYPK-GTXWJXBTSA-N
XLogP3.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate with MolForge

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Related Compounds

trimethyl (1S,2S,4aR,4bS,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 134906856
diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate
CID 134943184
(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
CID 134957032
4a-Allyl-2-tert-butyl-5-methylhexahydro-4H-1,3-benzodioxin-4-one
CID 565557
ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10068132
3-(4,4-Dimethylhexoxymethoxy)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 58611688
3-[2-(2,2-Dimethylbutanoyloxy)ethoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 58756251
3-[3-(2,2-Dimethylbutanoyloxy)propoxymethoxy]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 59755554
(2S,4S,4aS,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
CID 67932228
2-(2,2-Dimethylbutanoyloxy)ethyl 3-formyloxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 89757557
1-O-ethyl 6-O-methyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
CID 10318490
trimethyl (1S,2R,4aR,4bR,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 10873840

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate?
The IUPAC name of ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate (CID 122201892) is ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate.
What is the SMILES notation for ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate?
The canonical SMILES for ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate is C=CC[C@]12C=C[C@H](C[C@]1(COC)C(=O)OCC)[C@@H]1COC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate?
The InChIKey is CNPAYGHHICAYPK-GTXWJXBTSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-9-19-10-8-14(15-12-24-18(3,4)25-16(15)19)11-20(19,13-22-5)17(21)23-7-2/h6,8,10,14-16H,1,7,9,11-13H2,2-5H3/t14-,15+,16+,19-,20+/m1/s1.
What are the key properties of ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate?
ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate is sourced from PubChem (CID 122201892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).