methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate

C20H26O6 — CID 162895794

IUPACmethyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
SMILESC=C(C)[C@H]1CC=C(C(=O)OC)CC(=O)C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2
InChIInChI=1S/C20H26O6/c1-12(2)13-5-6-14(19(24)25-4)8-16(22)10-20(3)11-17(23)18(26-20)9-15(21)7-13/h6,13,18H,1,5,7-11H2,2-4H3/t13-,18+,20-/m0/s1
InChIKeyCCRQLJVTUBLUBL-VIZZQPHQSA-N
MW362.42 g/mol
LogP2.50
Rot. Bonds2

About methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate

methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate (PubChem CID 162895794) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
PubChem CID162895794
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namemethyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
SMILESC=C(C)[C@H]1CC=C(C(=O)OC)CC(=O)C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2
InChIInChI=1S/C20H26O6/c1-12(2)13-5-6-14(19(24)25-4)8-16(22)10-20(3)11-17(23)18(26-20)9-15(21)7-13/h6,13,18H,1,5,7-11H2,2-4H3/t13-,18+,20-/m0/s1
InChIKeyCCRQLJVTUBLUBL-VIZZQPHQSA-N
XLogP2.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate with MolForge

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Related Compounds

[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 11728160
13-Epi-Scabrolide C
CID 11078957
(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
CID 24970922
Sarcostolide F
CID 24970506
methyl (1S,5R,7E,11E,14R)-10-butan-2-yloxy-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7,11-triene-11-carboxylate
CID 44445630
Isoepoxylophodione
CID 16099477
(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione
CID 44566698
[(3aS,4S,6R,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 90477296
[(3aS,4S,6R,9Z,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 155535876
[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate
CID 162662954
[(3aR,6R,8R,9E,11aS)-10-methyl-3-methylidene-2,5-dioxospiro[3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6,2'-oxirane]-8-yl] acetate
CID 162673566
Gersemolide
CID 12000066

Frequently Asked Questions

What is the IUPAC name of methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
The IUPAC name of methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate (CID 162895794) is methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
The canonical SMILES for methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate is C=C(C)[C@H]1CC=C(C(=O)OC)CC(=O)C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2.
What is the InChIKey of methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
The InChIKey is CCRQLJVTUBLUBL-VIZZQPHQSA-N. The full InChI is InChI=1S/C20H26O6/c1-12(2)13-5-6-14(19(24)25-4)8-16(22)10-20(3)11-17(23)18(26-20)9-15(21)7-13/h6,13,18H,1,5,7-11H2,2-4H3/t13-,18+,20-/m0/s1.
What are the key properties of methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8S,12R)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate is sourced from PubChem (CID 162895794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).