[(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate

C21H28O6 — CID 163038533

IUPAC[(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@H]2CC[C@H]3O[C@@]3(C)[C@]21C
InChIInChI=1S/C21H28O6/c1-7-24-21-10-13-8-9-14-20(6,26-14)19(13,5)16(25-17(22)11(2)3)15(21)12(4)18(23)27-21/h13-14,16H,2,7-10H2,1,3-6H3/t13-,14-,16+,19-,20-,21-/m1/s1
InChIKeyGJIDPWBARSOWCZ-PDOGPFKTSA-N
MW376.45 g/mol
LogP3.06
Rot. Bonds4

About [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate

[(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate (PubChem CID 163038533) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate
PubChem CID163038533
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@H]2CC[C@H]3O[C@@]3(C)[C@]21C
InChIInChI=1S/C21H28O6/c1-7-24-21-10-13-8-9-14-20(6,26-14)19(13,5)16(25-17(22)11(2)3)15(21)12(4)18(23)27-21/h13-14,16H,2,7-10H2,1,3-6H3/t13-,14-,16+,19-,20-,21-/m1/s1
InChIKeyGJIDPWBARSOWCZ-PDOGPFKTSA-N
XLogP3.06
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(1S,3S,8S,9S,10S,13R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate
CID 177440655
(3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl) 2-methylprop-2-enoate
CID 162998475
3-ethoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
CID 162860169
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
[(1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadecan-2-yl] 2-methylprop-2-enoate
CID 23902359
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-methylprop-2-enoate
CID 59256267
[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
CID 163106796
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
(6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 162980434
(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
CID 14448075

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate (CID 163038533) is [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@H]2CC[C@H]3O[C@@]3(C)[C@]21C.
What is the InChIKey of [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate?
The InChIKey is GJIDPWBARSOWCZ-PDOGPFKTSA-N. The full InChI is InChI=1S/C21H28O6/c1-7-24-21-10-13-8-9-14-20(6,26-14)19(13,5)16(25-17(22)11(2)3)15(21)12(4)18(23)27-21/h13-14,16H,2,7-10H2,1,3-6H3/t13-,14-,16+,19-,20-,21-/m1/s1.
What are the key properties of [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate?
[(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,8R,9R,10S,12R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradec-6-en-8-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163038533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).