[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate

C16H18O6 — CID 132580937

IUPAC[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
SMILESC=C1CCC2=C(CO)C(=O)O[C@H]2/C=C/[C@H](OC(C)=O)CC1=O
InChIInChI=1S/C16H18O6/c1-9-3-5-12-13(8-17)16(20)22-15(12)6-4-11(7-14(9)19)21-10(2)18/h4,6,11,15,17H,1,3,5,7-8H2,2H3/b6-4+/t11-,15-/m0/s1
InChIKeyPUDREQGPLHXLJQ-RBZUQTFTSA-N
MW306.31 g/mol
LogP1.00
Rot. Bonds2

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

[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate (PubChem CID 132580937) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
PubChem CID132580937
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
SMILESC=C1CCC2=C(CO)C(=O)O[C@H]2/C=C/[C@H](OC(C)=O)CC1=O
InChIInChI=1S/C16H18O6/c1-9-3-5-12-13(8-17)16(20)22-15(12)6-4-11(7-14(9)19)21-10(2)18/h4,6,11,15,17H,1,3,5,7-8H2,2H3/b6-4+/t11-,15-/m0/s1
InChIKeyPUDREQGPLHXLJQ-RBZUQTFTSA-N
XLogP1.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.00
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 [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate?
The IUPAC name of [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate (CID 132580937) is [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate.
What is the SMILES notation for [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate?
The canonical SMILES for [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate is C=C1CCC2=C(CO)C(=O)O[C@H]2/C=C/[C@H](OC(C)=O)CC1=O.
What is the InChIKey of [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate?
The InChIKey is PUDREQGPLHXLJQ-RBZUQTFTSA-N. The full InChI is InChI=1S/C16H18O6/c1-9-3-5-12-13(8-17)16(20)22-15(12)6-4-11(7-14(9)19)21-10(2)18/h4,6,11,15,17H,1,3,5,7-8H2,2H3/b6-4+/t11-,15-/m0/s1.
What are the key properties of [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate?
[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate has a molecular weight of 306.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate is sourced from PubChem (CID 132580937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).