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

C24H30O9 — CID 74071023

IUPACmethyl 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
SMILESC=C(C)C1CC=C2C(=O)OC(CC(C)(O)C=C3C=C(C(=O)OC)C(OC)(C1)O3)C2OC(C)=O
InChIInChI=1S/C24H30O9/c1-13(2)15-7-8-17-20(31-14(3)25)19(32-21(17)26)12-23(4,28)11-16-9-18(22(27)29-5)24(10-15,30-6)33-16/h8-9,11,15,19-20,28H,1,7,10,12H2,2-6H3
InChIKeyVHZXGBMYLQSTOY-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.25
Rot. Bonds4

About 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

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 (PubChem CID 74071023) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID74071023
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Namemethyl 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
SMILESC=C(C)C1CC=C2C(=O)OC(CC(C)(O)C=C3C=C(C(=O)OC)C(OC)(C1)O3)C2OC(C)=O
InChIInChI=1S/C24H30O9/c1-13(2)15-7-8-17-20(31-14(3)25)19(32-21(17)26)12-23(4,28)11-16-9-18(22(27)29-5)24(10-15,30-6)33-16/h8-9,11,15,19-20,28H,1,7,10,12H2,2-6H3
InChIKeyVHZXGBMYLQSTOY-UHFFFAOYSA-N
XLogP2.25
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate
CID 101499568
methyl (1R,3S,7R,8S,13R,15S,16R)-5,15-dihydroxy-15-methyl-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 54704072
(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
methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate
CID 46910047
[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
CID 162888455
methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 122178697
methyl 2-(2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-2-en-1-yl)propanoate
CID 101202530
[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162944359
methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
CID 74333657
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
CID 162988251

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CC=C2C(=O)OC(CC(C)(O)C=C3C=C(C(=O)OC)C(OC)(C1)O3)C2OC(C)=O.
What is the InChIKey of 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?
The InChIKey is VHZXGBMYLQSTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c1-13(2)15-7-8-17-20(31-14(3)25)19(32-21(17)26)12-23(4,28)11-16-9-18(22(27)29-5)24(10-15,30-6)33-16/h8-9,11,15,19-20,28H,1,7,10,12H2,2-6H3.
What are the key properties of 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?
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 has a molecular weight of 462.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74071023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).