7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate

C25H38O8 — CID 134864784

IUPAC7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
SMILESCCOC(=O)[C@@H]1C2=C3C(O[C@@H](OCC)C[C@H]3[C@H](C)[C@H]1C(=O)OCC)C(C(=O)OC)CC2(C)C
InChIInChI=1S/C25H38O8/c1-8-30-16-11-14-13(4)17(23(27)31-9-2)19(24(28)32-10-3)20-18(14)21(33-16)15(22(26)29-7)12-25(20,5)6/h13-17,19,21H,8-12H2,1-7H3/t13-,14-,15?,16+,17+,19-,21?/m0/s1
InChIKeyLPJZLIGPUWRALK-WNSXHDLZSA-N
MW466.57 g/mol
LogP3.28
Rot. Bonds7

About 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate

7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate (PubChem CID 134864784) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate.

Molecular Properties

Compound Name7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
PubChem CID134864784
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
SMILESCCOC(=O)[C@@H]1C2=C3C(O[C@@H](OCC)C[C@H]3[C@H](C)[C@H]1C(=O)OCC)C(C(=O)OC)CC2(C)C
InChIInChI=1S/C25H38O8/c1-8-30-16-11-14-13(4)17(23(27)31-9-2)19(24(28)32-10-3)20-18(14)21(33-16)15(22(26)29-7)12-25(20,5)6/h13-17,19,21H,8-12H2,1-7H3/t13-,14-,15?,16+,17+,19-,21?/m0/s1
InChIKeyLPJZLIGPUWRALK-WNSXHDLZSA-N
XLogP3.28
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate with MolForge

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Related Compounds

methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 10042531
methyl (2S,7S,8R,9R,11S,13S)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 10246302
(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione
CID 10336135
trimethyl (1R,3R,5S,6S,7S,8R)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
CID 101236998
methyl (2S,6R,7S,8R,9R,11R,13R,14R)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101236999
methyl (2R,6R,7R,8S,9S,11R,13R,14R)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101237000
methyl (2S,6R,7S,8R,9R,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101237001
methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101237002
methyl (2R,7R,8S,9S,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101674612
methyl (2R,7R,8S,9S,11S,13S)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101674613
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-acetyloxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
CID 101915925

Frequently Asked Questions

What is the IUPAC name of 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate?
The IUPAC name of 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate (CID 134864784) is 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate.
What is the SMILES notation for 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate?
The canonical SMILES for 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate is CCOC(=O)[C@@H]1C2=C3C(O[C@@H](OCC)C[C@H]3[C@H](C)[C@H]1C(=O)OCC)C(C(=O)OC)CC2(C)C.
What is the InChIKey of 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate?
The InChIKey is LPJZLIGPUWRALK-WNSXHDLZSA-N. The full InChI is InChI=1S/C25H38O8/c1-8-30-16-11-14-13(4)17(23(27)31-9-2)19(24(28)32-10-3)20-18(14)21(33-16)15(22(26)29-7)12-25(20,5)6/h13-17,19,21H,8-12H2,1-7H3/t13-,14-,15?,16+,17+,19-,21?/m0/s1.
What are the key properties of 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate?
7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate has a molecular weight of 466.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate is sourced from PubChem (CID 134864784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).