(4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate

C22H26O5 — CID 75130849

IUPAC(4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate
SMILESC=C1CCc2occ(C)c2C2C1C13OC1(CC(C)C3OC(C)=O)C1OC21C
InChIInChI=1S/C22H26O5/c1-10-6-7-14-15(12(3)9-24-14)17-16(10)22-18(25-13(4)23)11(2)8-21(22,27-22)19-20(17,5)26-19/h9,11,16-19H,1,6-8H2,2-5H3
InChIKeyXUGOJFTWXOCTSX-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.44
Rot. Bonds1

About (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate

(4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate (PubChem CID 75130849) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate.

Molecular Properties

Compound Name(4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate
PubChem CID75130849
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate
SMILESC=C1CCc2occ(C)c2C2C1C13OC1(CC(C)C3OC(C)=O)C1OC21C
InChIInChI=1S/C22H26O5/c1-10-6-7-14-15(12(3)9-24-14)17-16(10)22-18(25-13(4)23)11(2)8-21(22,27-22)19-20(17,5)26-19/h9,11,16-19H,1,6-8H2,2-5H3
InChIKeyXUGOJFTWXOCTSX-UHFFFAOYSA-N
XLogP3.44
TPSA64.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate with MolForge

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Related Compounds

[(1R,2R,9S,10R,12R)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
CID 163066062
[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 15379133
[(1S,8S,9S,10S,11S,13R)-11-acetyloxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate
CID 162979321
(1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate
CID 90474185
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825
(8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) acetate
CID 162843078
(5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate
CID 536452
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) (E)-2-methylbut-2-enoate
CID 5367739
[(1S,8S,9S,10R,11S,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] 2-methylbut-2-enoate
CID 162972351
(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
CID 604345
[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate
CID 162972349
[(4S,4aS,5R,6S,8aS)-4-ethoxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 177426534

Frequently Asked Questions

What is the IUPAC name of (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate?
The IUPAC name of (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate (CID 75130849) is (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate.
What is the SMILES notation for (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate?
The canonical SMILES for (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate is C=C1CCc2occ(C)c2C2C1C13OC1(CC(C)C3OC(C)=O)C1OC21C.
What is the InChIKey of (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate?
The InChIKey is XUGOJFTWXOCTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-10-6-7-14-15(12(3)9-24-14)17-16(10)22-18(25-13(4)23)11(2)8-21(22,27-22)19-20(17,5)26-19/h9,11,16-19H,1,6-8H2,2-5H3.
What are the key properties of (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate?
(4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate has a molecular weight of 370.45 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-yl) acetate is sourced from PubChem (CID 75130849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).