3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one

C16H16O3 — CID 163087677

IUPAC3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one
SMILESCC(C)=CCc1c2c3c(cccc3oc1=O)C(C)O2
InChIInChI=1S/C16H16O3/c1-9(2)7-8-12-15-14-11(10(3)18-15)5-4-6-13(14)19-16(12)17/h4-7,10H,8H2,1-3H3
InChIKeyKNOLKYCXGJSPOK-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.76
Rot. Bonds2

About 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one

3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one (PubChem CID 163087677) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one.

Molecular Properties

Compound Name3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one
PubChem CID163087677
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one
SMILESCC(C)=CCc1c2c3c(cccc3oc1=O)C(C)O2
InChIInChI=1S/C16H16O3/c1-9(2)7-8-12-15-14-11(10(3)18-15)5-4-6-13(14)19-16(12)17/h4-7,10H,8H2,1-3H3
InChIKeyKNOLKYCXGJSPOK-UHFFFAOYSA-N
XLogP3.76
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one?
The IUPAC name of 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one (CID 163087677) is 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one.
What is the SMILES notation for 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one?
The canonical SMILES for 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one is CC(C)=CCc1c2c3c(cccc3oc1=O)C(C)O2.
What is the InChIKey of 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one?
The InChIKey is KNOLKYCXGJSPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-9(2)7-8-12-15-14-11(10(3)18-15)5-4-6-13(14)19-16(12)17/h4-7,10H,8H2,1-3H3.
What are the key properties of 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one?
3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one has a molecular weight of 256.30 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one is sourced from PubChem (CID 163087677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).