11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one

C16H16O5 — CID 177434001

IUPAC11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one
SMILESCC1Cc2cc(=O)oc3cc(O)c(C(=O)C(C)C)c(c23)O1
InChIInChI=1S/C16H16O5/c1-7(2)15(19)14-10(17)6-11-13-9(5-12(18)21-11)4-8(3)20-16(13)14/h5-8,17H,4H2,1-3H3
InChIKeyFXBWWAVIJXOMKY-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.66
Rot. Bonds2

About 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one

11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one (PubChem CID 177434001) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one.

Molecular Properties

Compound Name11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one
PubChem CID177434001
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one
SMILESCC1Cc2cc(=O)oc3cc(O)c(C(=O)C(C)C)c(c23)O1
InChIInChI=1S/C16H16O5/c1-7(2)15(19)14-10(17)6-11-13-9(5-12(18)21-11)4-8(3)20-16(13)14/h5-8,17H,4H2,1-3H3
InChIKeyFXBWWAVIJXOMKY-UHFFFAOYSA-N
XLogP2.66
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one?
The IUPAC name of 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one (CID 177434001) is 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one.
What is the SMILES notation for 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one?
The canonical SMILES for 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one is CC1Cc2cc(=O)oc3cc(O)c(C(=O)C(C)C)c(c23)O1.
What is the InChIKey of 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one?
The InChIKey is FXBWWAVIJXOMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-7(2)15(19)14-10(17)6-11-13-9(5-12(18)21-11)4-8(3)20-16(13)14/h5-8,17H,4H2,1-3H3.
What are the key properties of 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one?
11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one has a molecular weight of 288.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one is sourced from PubChem (CID 177434001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).