3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

C22H31NO6 — CID 57264392

IUPAC3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OCC=C(C)CCC=C(C)C)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C22H31NO6/c1-13(2)7-6-8-14(3)9-10-26-19(24)16-12-27-20(28-21(25)23-5)18-15(16)11-17-22(18,4)29-17/h7,9,12,15,17-18,20H,6,8,10-11H2,1-5H3,(H,23,25)/t15-,17+,18+,20+,22+/m1/s1
InChIKeyFQWOFISWTHJCRN-ATWAJCGKSA-N
MW405.49 g/mol
LogP3.61
Rot. Bonds7

About 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 57264392) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID57264392
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OCC=C(C)CCC=C(C)C)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C22H31NO6/c1-13(2)7-6-8-14(3)9-10-26-19(24)16-12-27-20(28-21(25)23-5)18-15(16)11-17-22(18,4)29-17/h7,9,12,15,17-18,20H,6,8,10-11H2,1-5H3,(H,23,25)/t15-,17+,18+,20+,22+/m1/s1
InChIKeyFQWOFISWTHJCRN-ATWAJCGKSA-N
XLogP3.61
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 54494028
furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 54300216
methyl (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 56988668
methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 57169203
10-(methylcarbamoyloxy)-2-(methylcarbamoyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
CID 19360390
methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154093778
[(1R,2R,4S,6S,10S)-7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] morpholine-4-carboxylate
CID 57193503
methyl (7R)-1-(methylcarbamoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-carboxylate
CID 54444248
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate
CID 78164768
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 57264392) is 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is CNC(=O)O[C@@H]1OC=C(C(=O)OCC=C(C)CCC=C(C)C)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is FQWOFISWTHJCRN-ATWAJCGKSA-N. The full InChI is InChI=1S/C22H31NO6/c1-13(2)7-6-8-14(3)9-10-26-19(24)16-12-27-20(28-21(25)23-5)18-15(16)11-17-22(18,4)29-17/h7,9,12,15,17-18,20H,6,8,10-11H2,1-5H3,(H,23,25)/t15-,17+,18+,20+,22+/m1/s1.
What are the key properties of 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 57264392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).