methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate

C23H28O5 — CID 20693068

IUPACmethyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
SMILESC=C(C)C1CC(C)=C(C(=O)OC)C2C(=O)C3C4C(=CC12)C(=O)OC4CC3(C)C
InChIInChI=1S/C23H28O5/c1-10(2)12-7-11(3)16(22(26)27-6)18-13(12)8-14-17-15(28-21(14)25)9-23(4,5)19(17)20(18)24/h8,12-13,15,17-19H,1,7,9H2,2-6H3
InChIKeyINQOOVWJFDIQHL-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.40
Rot. Bonds2

About methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate

methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate (PubChem CID 20693068) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
PubChem CID20693068
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namemethyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
SMILESC=C(C)C1CC(C)=C(C(=O)OC)C2C(=O)C3C4C(=CC12)C(=O)OC4CC3(C)C
InChIInChI=1S/C23H28O5/c1-10(2)12-7-11(3)16(22(26)27-6)18-13(12)8-14-17-15(28-21(14)25)9-23(4,5)19(17)20(18)24/h8,12-13,15,17-19H,1,7,9H2,2-6H3
InChIKeyINQOOVWJFDIQHL-UHFFFAOYSA-N
XLogP3.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate with MolForge

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Related Compounds

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CID 11872435
Lapidin
CID 6440625
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CID 171345079
[(3R,3aR,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate
CID 162968469
[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
CID 162968789
(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione
CID 163105526
Cyophiobiolin C
CID 170989799
Rameswaralide
CID 54704072
(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate
CID 3310402
Pallambin D
CID 57326617
Pallavicinolide A
CID 15343889
lapidin [M+H]+
CID 5789565

Frequently Asked Questions

What is the IUPAC name of methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
The IUPAC name of methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate (CID 20693068) is methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate.
What is the SMILES notation for methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
The canonical SMILES for methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate is C=C(C)C1CC(C)=C(C(=O)OC)C2C(=O)C3C4C(=CC12)C(=O)OC4CC3(C)C.
What is the InChIKey of methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
The InChIKey is INQOOVWJFDIQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-10(2)12-7-11(3)16(22(26)27-6)18-13(12)8-14-17-15(28-21(14)25)9-23(4,5)19(17)20(18)24/h8,12-13,15,17-19H,1,7,9H2,2-6H3.
What are the key properties of methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate has a molecular weight of 384.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate is sourced from PubChem (CID 20693068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).