8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

C18H15ClO4 — CID 71659231

IUPAC8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCC1(C)CCc2cc3c(=O)c4cc(Cl)ccc4oc3c(O)c2O1
InChIInChI=1S/C18H15ClO4/c1-18(2)6-5-9-7-12-14(20)11-8-10(19)3-4-13(11)22-17(12)15(21)16(9)23-18/h3-4,7-8,21H,5-6H2,1-2H3
InChIKeyDDUWZQMDYIOMAA-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.41
Rot. Bonds

About 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one (PubChem CID 71659231) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
PubChem CID71659231
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCC1(C)CCc2cc3c(=O)c4cc(Cl)ccc4oc3c(O)c2O1
InChIInChI=1S/C18H15ClO4/c1-18(2)6-5-9-7-12-14(20)11-8-10(19)3-4-13(11)22-17(12)15(21)16(9)23-18/h3-4,7-8,21H,5-6H2,1-2H3
InChIKeyDDUWZQMDYIOMAA-UHFFFAOYSA-N
XLogP4.41
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The IUPAC name of 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one (CID 71659231) is 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one is CC1(C)CCc2cc3c(=O)c4cc(Cl)ccc4oc3c(O)c2O1.
What is the InChIKey of 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The InChIKey is DDUWZQMDYIOMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4/c1-18(2)6-5-9-7-12-14(20)11-8-10(19)3-4-13(11)22-17(12)15(21)16(9)23-18/h3-4,7-8,21H,5-6H2,1-2H3.
What are the key properties of 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one has a molecular weight of 330.77 g/mol, XLogP of 4.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-12-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 71659231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).