(1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione

C17H20O5 — CID 169192162

IUPAC(1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3C[C@]3(C)CCC=C3COC(=O)O[C@H]3C[C@@H]12
InChIInChI=1S/C17H20O5/c1-9-11-6-13-10(8-20-16(19)21-13)4-3-5-17(2)7-12(17)14(11)22-15(9)18/h4,11-14H,1,3,5-8H2,2H3/t11-,12+,13-,14-,17-/m0/s1
InChIKeyQFASQHLJHJZRTM-WLZFUECHSA-N
MW304.34 g/mol
LogP2.76
Rot. Bonds

About (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione

(1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione (PubChem CID 169192162) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione.

Molecular Properties

Compound Name(1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione
PubChem CID169192162
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3C[C@]3(C)CCC=C3COC(=O)O[C@H]3C[C@@H]12
InChIInChI=1S/C17H20O5/c1-9-11-6-13-10(8-20-16(19)21-13)4-3-5-17(2)7-12(17)14(11)22-15(9)18/h4,11-14H,1,3,5-8H2,2H3/t11-,12+,13-,14-,17-/m0/s1
InChIKeyQFASQHLJHJZRTM-WLZFUECHSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione with MolForge

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Related Compounds

(3,8-Dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl) acetate
CID 95587
Nudaphantin
CID 44575845
2beta-Methoxy-2-deethoxyphantomolin
CID 70697849
[(1S,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 73354392
[(8E)-3,8-Dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 12314793
Hirusutolide
CID 44579872
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
(1aR,4E,6R,6aR,9aS,10aR)-6-(Acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methyleneoxireno(8,9)cyclodeca(1,2-b)furan-8(2H)-one
CID 5281496
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] (E)-2-methylbut-2-enoate
CID 168286244
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] 2-methylprop-2-enoate
CID 168287512
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate
CID 162657353

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione?
The IUPAC name of (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione (CID 169192162) is (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione.
What is the SMILES notation for (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione?
The canonical SMILES for (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione is C=C1C(=O)O[C@@H]2[C@H]3C[C@]3(C)CCC=C3COC(=O)O[C@H]3C[C@@H]12.
What is the InChIKey of (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione?
The InChIKey is QFASQHLJHJZRTM-WLZFUECHSA-N. The full InChI is InChI=1S/C17H20O5/c1-9-11-6-13-10(8-20-16(19)21-13)4-3-5-17(2)7-12(17)14(11)22-15(9)18/h4,11-14H,1,3,5-8H2,2H3/t11-,12+,13-,14-,17-/m0/s1.
What are the key properties of (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione?
(1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione has a molecular weight of 304.34 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione is sourced from PubChem (CID 169192162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).