5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one

C18H15ClO3 — CID 172638282

IUPAC5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one
SMILESCC1(C)CCc2c(c(Cl)cc3c(=O)c4ccccc4oc23)O1
InChIInChI=1S/C18H15ClO3/c1-18(2)8-7-11-16-12(9-13(19)17(11)22-18)15(20)10-5-3-4-6-14(10)21-16/h3-6,9H,7-8H2,1-2H3
InChIKeyADENCDBVSZJJEZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.70
Rot. Bonds

About 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one

5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one (PubChem CID 172638282) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one
PubChem CID172638282
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one
SMILESCC1(C)CCc2c(c(Cl)cc3c(=O)c4ccccc4oc23)O1
InChIInChI=1S/C18H15ClO3/c1-18(2)8-7-11-16-12(9-13(19)17(11)22-18)15(20)10-5-3-4-6-14(10)21-16/h3-6,9H,7-8H2,1-2H3
InChIKeyADENCDBVSZJJEZ-UHFFFAOYSA-N
XLogP4.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 71659231
2-chloro-3-(hydroxymethyl)xanthen-9-one
CID 70459853
2-chloro-3-hydroxyxanthen-9-one
CID 14663247
5,10,11-trimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one
CID 163067078
10,10-dimethyl-4-propyl-5,11-dioxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),13,15-hexaene
CID 10494099
(2R)-2-methyl-2-trimethylsilyloxy-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 139068634
propane;xanthen-9-one
CID 90876458
2,4-diiodoxanthen-9-one
CID 172504971
2,4-bis(1-sulfanylethyl)xanthen-9-one
CID 139534960
2,3-dihydro-1H-pyrano[2,3-c]xanthen-7-one
CID 58280704
5-chloronaphtho[1,2-b][1]benzofuran
CID 163580167
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one?
The IUPAC name of 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one (CID 172638282) is 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one is CC1(C)CCc2c(c(Cl)cc3c(=O)c4ccccc4oc23)O1.
What is the InChIKey of 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one?
The InChIKey is ADENCDBVSZJJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-18(2)8-7-11-16-12(9-13(19)17(11)22-18)15(20)10-5-3-4-6-14(10)21-16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one?
5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one has a molecular weight of 314.77 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-1,2-dihydropyrano[2,3-c]xanthen-7-one is sourced from PubChem (CID 172638282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).