[8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate

C24H30O10 — CID 6442917

IUPAC[8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC(C)(OC(C)=O)C(=O)CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C24H30O10/c1-7-12(2)21(28)31-16-10-24(6,33-14(4)26)17(27)8-9-23(5)20(34-23)19-18(16)15(22(29)32-19)11-30-13(3)25/h7,16,19-20H,8-11H2,1-6H3/b12-7+
InChIKeyIVMHAUCBWSMYCF-KPKJPENVSA-N
MW478.49 g/mol
LogP1.88
Rot. Bonds5

About [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate

[8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate (PubChem CID 6442917) has the molecular formula C24H30O10 and a molecular weight of 478.49 g/mol. Its IUPAC name is [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate
PubChem CID6442917
Molecular FormulaC24H30O10
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name[8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC(C)(OC(C)=O)C(=O)CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C24H30O10/c1-7-12(2)21(28)31-16-10-24(6,33-14(4)26)17(27)8-9-23(5)20(34-23)19-18(16)15(22(29)32-19)11-30-13(3)25/h7,16,19-20H,8-11H2,1-6H3/b12-7+
InChIKeyIVMHAUCBWSMYCF-KPKJPENVSA-N
XLogP1.88
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate (CID 6442917) is [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CC(C)(OC(C)=O)C(=O)CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate?
The InChIKey is IVMHAUCBWSMYCF-KPKJPENVSA-N. The full InChI is InChI=1S/C24H30O10/c1-7-12(2)21(28)31-16-10-24(6,33-14(4)26)17(27)8-9-23(5)20(34-23)19-18(16)15(22(29)32-19)11-30-13(3)25/h7,16,19-20H,8-11H2,1-6H3/b12-7+.
What are the key properties of [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate?
[8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate has a molecular weight of 478.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6442917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).