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

C23H34O8 — CID 101236998

IUPACtrimethyl (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
SMILESCCO[C@H]1C[C@@H]2C3=C([C@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]2C)C(C)(C)CC(C(=O)OC)[C@H]3O1
InChIInChI=1S/C23H34O8/c1-8-30-14-9-12-11(2)15(21(25)28-6)17(22(26)29-7)18-16(12)19(31-14)13(20(24)27-5)10-23(18,3)4/h11-15,17,19H,8-10H2,1-7H3/t11-,12-,13?,14+,15-,17+,19+/m0/s1
InChIKeyXUQFHWVHMDXQAS-HWISSUEMSA-N
MW438.52 g/mol
LogP2.50
Rot. Bonds5

About 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

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 (PubChem CID 101236998) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethyl (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
PubChem CID101236998
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Nametrimethyl (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
SMILESCCO[C@H]1C[C@@H]2C3=C([C@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]2C)C(C)(C)CC(C(=O)OC)[C@H]3O1
InChIInChI=1S/C23H34O8/c1-8-30-14-9-12-11(2)15(21(25)28-6)17(22(26)29-7)18-16(12)19(31-14)13(20(24)27-5)10-23(18,3)4/h11-15,17,19H,8-10H2,1-7H3/t11-,12-,13?,14+,15-,17+,19+/m0/s1
InChIKeyXUQFHWVHMDXQAS-HWISSUEMSA-N
XLogP2.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.50
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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@H]1C[C@@H]2C3=C([C@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]2C)C(C)(C)CC(C(=O)OC)[C@H]3O1.
What is the InChIKey of 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?
The InChIKey is XUQFHWVHMDXQAS-HWISSUEMSA-N. The full InChI is InChI=1S/C23H34O8/c1-8-30-14-9-12-11(2)15(21(25)28-6)17(22(26)29-7)18-16(12)19(31-14)13(20(24)27-5)10-23(18,3)4/h11-15,17,19H,8-10H2,1-7H3/t11-,12-,13?,14+,15-,17+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101236998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).