[5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate

C24H30O8 — CID 14287114

IUPAC[5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate
SMILESC=C1C(=O)OC2C(OC(=O)CC(C)C)C(C)C3C=CC(=O)C3(C)C(OC(=O)C3(C)CO3)C12
InChIInChI=1S/C24H30O8/c1-11(2)9-16(26)30-18-12(3)14-7-8-15(25)24(14,6)20(32-22(28)23(5)10-29-23)17-13(4)21(27)31-19(17)18/h7-8,11-12,14,17-20H,4,9-10H2,1-3,5-6H3
InChIKeyJKWXXTNYYLHPTN-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.15
Rot. Bonds5

About [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate

[5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate (PubChem CID 14287114) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name[5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate
PubChem CID14287114
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate
SMILESC=C1C(=O)OC2C(OC(=O)CC(C)C)C(C)C3C=CC(=O)C3(C)C(OC(=O)C3(C)CO3)C12
InChIInChI=1S/C24H30O8/c1-11(2)9-16(26)30-18-12(3)14-7-8-15(25)24(14,6)20(32-22(28)23(5)10-29-23)17-13(4)21(27)31-19(17)18/h7-8,11-12,14,17-20H,4,9-10H2,1-3,5-6H3
InChIKeyJKWXXTNYYLHPTN-UHFFFAOYSA-N
XLogP2.15
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate?
The IUPAC name of [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate (CID 14287114) is [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate.
What is the SMILES notation for [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate?
The canonical SMILES for [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate is C=C1C(=O)OC2C(OC(=O)CC(C)C)C(C)C3C=CC(=O)C3(C)C(OC(=O)C3(C)CO3)C12.
What is the InChIKey of [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate?
The InChIKey is JKWXXTNYYLHPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-11(2)9-16(26)30-18-12(3)14-7-8-15(25)24(14,6)20(32-22(28)23(5)10-29-23)17-13(4)21(27)31-19(17)18/h7-8,11-12,14,17-20H,4,9-10H2,1-3,5-6H3.
What are the key properties of [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate?
[5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate is sourced from PubChem (CID 14287114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).