methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate

C17H22O6 — CID 101436085

IUPACmethyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate
SMILESC=CCC1([C@@H](/C=C/C)C(=C)C(=O)OC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H22O6/c1-7-9-12(11(3)13(18)21-6)17(10-8-2)14(19)22-16(4,5)23-15(17)20/h7-9,12H,2-3,10H2,1,4-6H3/b9-7+/t12-/m0/s1
InChIKeyYUCHQVBBTJUKOL-CRALRDPISA-N
MW322.36 g/mol
LogP2.31
Rot. Bonds6

About methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate

methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate (PubChem CID 101436085) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate.

Molecular Properties

Compound Namemethyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate
PubChem CID101436085
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namemethyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate
SMILESC=CCC1([C@@H](/C=C/C)C(=C)C(=O)OC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H22O6/c1-7-9-12(11(3)13(18)21-6)17(10-8-2)14(19)22-16(4,5)23-15(17)20/h7-9,12H,2-3,10H2,1,4-6H3/b9-7+/t12-/m0/s1
InChIKeyYUCHQVBBTJUKOL-CRALRDPISA-N
XLogP2.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate?
The IUPAC name of methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate (CID 101436085) is methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate.
What is the SMILES notation for methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate?
The canonical SMILES for methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate is C=CCC1([C@@H](/C=C/C)C(=C)C(=O)OC)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate?
The InChIKey is YUCHQVBBTJUKOL-CRALRDPISA-N. The full InChI is InChI=1S/C17H22O6/c1-7-9-12(11(3)13(18)21-6)17(10-8-2)14(19)22-16(4,5)23-15(17)20/h7-9,12H,2-3,10H2,1,4-6H3/b9-7+/t12-/m0/s1.
What are the key properties of methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate?
methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate has a molecular weight of 322.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S)-3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)-2-methylidenehex-4-enoate is sourced from PubChem (CID 101436085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).