[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate

C20H26O4 — CID 163000326

IUPAC[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC/C1=C\CC/C(C)=C/[C@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C20H26O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)11-18-17(10-9-16)15(4)20(22)24-18/h5,8,11,18H,6-7,9-10,12H2,1-4H3/b13-11+,14-5-,16-8-/t18-/m1/s1
InChIKeyKGWAJNHQUWKJGM-PXUCSJRKSA-N
MW330.42 g/mol
LogP4.18
Rot. Bonds3

About [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate

[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 163000326) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID163000326
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC/C1=C\CC/C(C)=C/[C@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C20H26O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)11-18-17(10-9-16)15(4)20(22)24-18/h5,8,11,18H,6-7,9-10,12H2,1-4H3/b13-11+,14-5-,16-8-/t18-/m1/s1
InChIKeyKGWAJNHQUWKJGM-PXUCSJRKSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate (CID 163000326) is [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC/C1=C\CC/C(C)=C/[C@H]2OC(=O)C(C)=C2CC1.
What is the InChIKey of [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is KGWAJNHQUWKJGM-PXUCSJRKSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)11-18-17(10-9-16)15(4)20(22)24-18/h5,8,11,18H,6-7,9-10,12H2,1-4H3/b13-11+,14-5-,16-8-/t18-/m1/s1.
What are the key properties of [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate?
[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163000326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).