[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate

C21H26O7 — CID 162888461

IUPAC[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate
SMILESC=C(C)[C@@H]1C/C=C2\C(=O)O[C@@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@@H]2OC(C)=O
InChIInChI=1S/C21H26O7/c1-11(2)13-5-6-15-19(26-12(3)22)18(27-20(15)25)10-21(4)9-16(24)17(28-21)8-14(23)7-13/h6,13,17-19H,1,5,7-10H2,2-4H3/b15-6-/t13-,17+,18+,19-,21+/m1/s1
InChIKeyHDYNFHNQDGWQDC-KTMLGDGVSA-N
MW390.43 g/mol
LogP2.22
Rot. Bonds2

About [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate

[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate (PubChem CID 162888461) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate
PubChem CID162888461
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate
SMILESC=C(C)[C@@H]1C/C=C2\C(=O)O[C@@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@@H]2OC(C)=O
InChIInChI=1S/C21H26O7/c1-11(2)13-5-6-15-19(26-12(3)22)18(27-20(15)25)10-21(4)9-16(24)17(28-21)8-14(23)7-13/h6,13,17-19H,1,5,7-10H2,2-4H3/b15-6-/t13-,17+,18+,19-,21+/m1/s1
InChIKeyHDYNFHNQDGWQDC-KTMLGDGVSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate with MolForge

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Related Compounds

(1S,3R,6E,9S,13S,17R)-17-hydroxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
CID 162852313
(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32S,34S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 162800785
(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135941165
(1R,4R,6S,9S,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135921122
[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate
CID 23247588
methyl 17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
CID 74071023
(1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
CID 101222665
methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
CID 15478702
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
CID 163059535
1-[(4S)-4-prop-1-en-2-ylcyclopenten-1-yl]ethanone
CID 45085864

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate?
The IUPAC name of [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate (CID 162888461) is [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate.
What is the SMILES notation for [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate?
The canonical SMILES for [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate is C=C(C)[C@@H]1C/C=C2\C(=O)O[C@@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate?
The InChIKey is HDYNFHNQDGWQDC-KTMLGDGVSA-N. The full InChI is InChI=1S/C21H26O7/c1-11(2)13-5-6-15-19(26-12(3)22)18(27-20(15)25)10-21(4)9-16(24)17(28-21)8-14(23)7-13/h6,13,17-19H,1,5,7-10H2,2-4H3/b15-6-/t13-,17+,18+,19-,21+/m1/s1.
What are the key properties of [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate?
[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate has a molecular weight of 390.43 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate is sourced from PubChem (CID 162888461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).