[(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate

C24H26O10 — CID 163104895

IUPAC[(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-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@H](OC(C)=O)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12
InChIInChI=1S/C24H26O10/c1-7-13(8-30-11(4)25)23(29)33-20-15-10(3)22(28)32-19(15)16-14(9(2)18(20)31-12(5)26)17(27)21-24(16,6)34-21/h7,15-16,18-21H,3,8H2,1-2,4-6H3/b13-7+/t15-,16-,18+,19-,20-,21+,24-/m0/s1
InChIKeyLLKVQNOYDMSENS-BMGAQZPTSA-N
MW474.46 g/mol
LogP1.12
Rot. Bonds5

About [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate

[(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate (PubChem CID 163104895) has the molecular formula C24H26O10 and a molecular weight of 474.46 g/mol. Its IUPAC name is [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate
PubChem CID163104895
Molecular FormulaC24H26O10
Molecular Weight474.46 g/mol
Exact Mass474.15
IUPAC Name[(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-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@H](OC(C)=O)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12
InChIInChI=1S/C24H26O10/c1-7-13(8-30-11(4)25)23(29)33-20-15-10(3)22(28)32-19(15)16-14(9(2)18(20)31-12(5)26)17(27)21-24(16,6)34-21/h7,15-16,18-21H,3,8H2,1-2,4-6H3/b13-7+/t15-,16-,18+,19-,20-,21+,24-/m0/s1
InChIKeyLLKVQNOYDMSENS-BMGAQZPTSA-N
XLogP1.12
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate (CID 163104895) is [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-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@H](OC(C)=O)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12.
What is the InChIKey of [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
The InChIKey is LLKVQNOYDMSENS-BMGAQZPTSA-N. The full InChI is InChI=1S/C24H26O10/c1-7-13(8-30-11(4)25)23(29)33-20-15-10(3)22(28)32-19(15)16-14(9(2)18(20)31-12(5)26)17(27)21-24(16,6)34-21/h7,15-16,18-21H,3,8H2,1-2,4-6H3/b13-7+/t15-,16-,18+,19-,20-,21+,24-/m0/s1.
What are the key properties of [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
[(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate has a molecular weight of 474.46 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 163104895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).