3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione

C16H20O3 — CID 11357424

IUPAC3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione
SMILESCC1(C)CC(=O)c2c(oc3c(c2=O)CCCCC3)C1
InChIInChI=1S/C16H20O3/c1-16(2)8-11(17)14-13(9-16)19-12-7-5-3-4-6-10(12)15(14)18/h3-9H2,1-2H3
InChIKeyUUEPYLSMPXCPEY-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.06
Rot. Bonds

About 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione

3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione (PubChem CID 11357424) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione.

Molecular Properties

Compound Name3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione
PubChem CID11357424
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione
SMILESCC1(C)CC(=O)c2c(oc3c(c2=O)CCCCC3)C1
InChIInChI=1S/C16H20O3/c1-16(2)8-11(17)14-13(9-16)19-12-7-5-3-4-6-10(12)15(14)18/h3-9H2,1-2H3
InChIKeyUUEPYLSMPXCPEY-UHFFFAOYSA-N
XLogP3.06
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione?
The IUPAC name of 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione (CID 11357424) is 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione.
What is the SMILES notation for 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione?
The canonical SMILES for 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione is CC1(C)CC(=O)c2c(oc3c(c2=O)CCCCC3)C1.
What is the InChIKey of 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione?
The InChIKey is UUEPYLSMPXCPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-16(2)8-11(17)14-13(9-16)19-12-7-5-3-4-6-10(12)15(14)18/h3-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione?
3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione has a molecular weight of 260.33 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4,6,7,8,9,10-hexahydro-2H-cyclohepta[b]chromene-1,11-dione is sourced from PubChem (CID 11357424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).