[(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate

C24H30O9 — CID 163185785

IUPAC[(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)COC(C)=O)C[C@]1(C)CCC=C(COC(C)=O)[C@H]2O1
InChIInChI=1S/C24H30O9/c1-6-16(11-29-14(3)25)23(28)31-18-10-24(5)9-7-8-17(12-30-15(4)26)20(33-24)21-19(18)13(2)22(27)32-21/h6,8,18-21H,2,7,9-12H2,1,3-5H3/b16-6-/t18-,19-,20-,21+,24+/m1/s1
InChIKeyRRQGQDVZBGGNIZ-IOXWMCIOSA-N
MW462.50 g/mol
LogP2.34
Rot. Bonds6

About [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate

[(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate (PubChem CID 163185785) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
PubChem CID163185785
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)COC(C)=O)C[C@]1(C)CCC=C(COC(C)=O)[C@H]2O1
InChIInChI=1S/C24H30O9/c1-6-16(11-29-14(3)25)23(28)31-18-10-24(5)9-7-8-17(12-30-15(4)26)20(33-24)21-19(18)13(2)22(27)32-21/h6,8,18-21H,2,7,9-12H2,1,3-5H3/b16-6-/t18-,19-,20-,21+,24+/m1/s1
InChIKeyRRQGQDVZBGGNIZ-IOXWMCIOSA-N
XLogP2.34
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate 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

Thapsigargin
CID 446378
Thapsigargicin
CID 10258363
Euparotin acetate
CID 5281456
Scandenolide
CID 44398226
Neurolenin B
CID 49799795
(3S,3aR,4S,6S,6aS,8R,9bS)-6-(Acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((2S)-2-methyl-1-oxobutoxy)-2-oxoazuleno(4,5-b)furan-8-yl (2Z)-2-methyl-2-butenoate
CID 5281503
Elephantopin
CID 442206
Pumilin
CID 6436294
methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44409570
Leucanthin B
CID 44584274
[(3aS,4S,5S,6E,10R,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
CID 44409564
Psilostachyin B
CID 5320768

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate (CID 163185785) is [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)COC(C)=O)C[C@]1(C)CCC=C(COC(C)=O)[C@H]2O1.
What is the InChIKey of [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
The InChIKey is RRQGQDVZBGGNIZ-IOXWMCIOSA-N. The full InChI is InChI=1S/C24H30O9/c1-6-16(11-29-14(3)25)23(28)31-18-10-24(5)9-7-8-17(12-30-15(4)26)20(33-24)21-19(18)13(2)22(27)32-21/h6,8,18-21H,2,7,9-12H2,1,3-5H3/b16-6-/t18-,19-,20-,21+,24+/m1/s1.
What are the key properties of [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
[(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R,9S)-13-(acetyloxymethyl)-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-en-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 163185785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).