[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate

C17H20O6 — CID 14137555

IUPAC[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1C[C@H](O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC1=O
InChIInChI=1S/C17H20O6/c1-9-4-5-13(19)10(2)7-14(20)16-12(8-22-11(3)18)17(21)23-15(16)6-9/h6,14-15,20H,2,4-5,7-8H2,1,3H3/b9-6+/t14-,15+/m0/s1
InChIKeyVPGGXYRENLSQCT-OVPGCVMQSA-N
MW320.34 g/mol
LogP1.39
Rot. Bonds2

About [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate

[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 14137555) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
PubChem CID14137555
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1C[C@H](O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC1=O
InChIInChI=1S/C17H20O6/c1-9-4-5-13(19)10(2)7-14(20)16-12(8-22-11(3)18)17(21)23-15(16)6-9/h6,14-15,20H,2,4-5,7-8H2,1,3H3/b9-6+/t14-,15+/m0/s1
InChIKeyVPGGXYRENLSQCT-OVPGCVMQSA-N
XLogP1.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.39
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 [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The IUPAC name of [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (CID 14137555) is [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.
What is the SMILES notation for [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The canonical SMILES for [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is C=C1C[C@H](O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC1=O.
What is the InChIKey of [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The InChIKey is VPGGXYRENLSQCT-OVPGCVMQSA-N. The full InChI is InChI=1S/C17H20O6/c1-9-4-5-13(19)10(2)7-14(20)16-12(8-22-11(3)18)17(21)23-15(16)6-9/h6,14-15,20H,2,4-5,7-8H2,1,3H3/b9-6+/t14-,15+/m0/s1.
What are the key properties of [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate has a molecular weight of 320.34 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is sourced from PubChem (CID 14137555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).