(3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one

C16H19NO5 — CID 5315424

IUPAC(3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
SMILESCOc1cccc2c3c(c(=O)n(C)c12)[C@@H](O)[C@H](O)C(C)(C)O3
InChIInChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3/t12-,14+/m1/s1
InChIKeyGQGXEILPTLCMFO-OCCSQVGLSA-N
MW305.33 g/mol
LogP1.11
Rot. Bonds1

About (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one

(3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one (PubChem CID 5315424) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one.

Molecular Properties

Compound Name(3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
PubChem CID5315424
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
SMILESCOc1cccc2c3c(c(=O)n(C)c12)[C@@H](O)[C@H](O)C(C)(C)O3
InChIInChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3/t12-,14+/m1/s1
InChIKeyGQGXEILPTLCMFO-OCCSQVGLSA-N
XLogP1.11
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The IUPAC name of (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one (CID 5315424) is (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one.
What is the SMILES notation for (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The canonical SMILES for (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one is COc1cccc2c3c(c(=O)n(C)c12)[C@@H](O)[C@H](O)C(C)(C)O3.
What is the InChIKey of (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The InChIKey is GQGXEILPTLCMFO-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3/t12-,14+/m1/s1.
What are the key properties of (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one?
(3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one has a molecular weight of 305.33 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one is sourced from PubChem (CID 5315424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).