[(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate

C18H21NO5 — CID 170989399

IUPAC[(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2cc(C3=CC(=O)[C@@H](C)CO3)ncc2OC1(C)C
InChIInChI=1S/C18H21NO5/c1-10-9-22-15(7-14(10)21)13-5-12-6-17(23-11(2)20)18(3,4)24-16(12)8-19-13/h5,7-8,10,17H,6,9H2,1-4H3/t10-,17+/m0/s1
InChIKeyZMYMEZADOJQXQC-DYZYQPBXSA-N
MW331.37 g/mol
LogP2.30
Rot. Bonds2

About [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate

[(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate (PubChem CID 170989399) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate
PubChem CID170989399
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2cc(C3=CC(=O)[C@@H](C)CO3)ncc2OC1(C)C
InChIInChI=1S/C18H21NO5/c1-10-9-22-15(7-14(10)21)13-5-12-6-17(23-11(2)20)18(3,4)24-16(12)8-19-13/h5,7-8,10,17H,6,9H2,1-4H3/t10-,17+/m0/s1
InChIKeyZMYMEZADOJQXQC-DYZYQPBXSA-N
XLogP2.30
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate?
The IUPAC name of [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate (CID 170989399) is [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate.
What is the SMILES notation for [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate?
The canonical SMILES for [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate is CC(=O)O[C@@H]1Cc2cc(C3=CC(=O)[C@@H](C)CO3)ncc2OC1(C)C.
What is the InChIKey of [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate?
The InChIKey is ZMYMEZADOJQXQC-DYZYQPBXSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10-9-22-15(7-14(10)21)13-5-12-6-17(23-11(2)20)18(3,4)24-16(12)8-19-13/h5,7-8,10,17H,6,9H2,1-4H3/t10-,17+/m0/s1.
What are the key properties of [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate?
[(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate has a molecular weight of 331.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2-dimethyl-6-[(3S)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]-3,4-dihydropyrano[2,3-c]pyridin-3-yl] acetate is sourced from PubChem (CID 170989399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).