[(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate

C19H24O6 — CID 12039267

IUPAC[(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)C(=O)C[C@@H]12
InChIInChI=1S/C19H24O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15,17,20H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,17+/m0/s1
InChIKeyTXZUNEFLWSLHBF-UZBZFLIQSA-N
MW348.40 g/mol
LogP1.88
Rot. Bonds4

About [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate

[(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate (PubChem CID 12039267) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
PubChem CID12039267
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)C(=O)C[C@@H]12
InChIInChI=1S/C19H24O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15,17,20H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,17+/m0/s1
InChIKeyTXZUNEFLWSLHBF-UZBZFLIQSA-N
XLogP1.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The IUPAC name of [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate (CID 12039267) is [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)C(=O)C[C@@H]12.
What is the InChIKey of [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The InChIKey is TXZUNEFLWSLHBF-UZBZFLIQSA-N. The full InChI is InChI=1S/C19H24O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15,17,20H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,17+/m0/s1.
What are the key properties of [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
[(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 12039267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).