1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one

C18H19NO4 — CID 14182597

IUPAC1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCC(=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H19NO4/c1-11(20)12-7-8-14-13(10-12)16(17(22)18(2,3)23-14)19-9-5-4-6-15(19)21/h4-10,16-17,22H,1-3H3/t16-,17+/m1/s1
InChIKeyTVXFHJSFEYPRFW-SJORKVTESA-N
MW313.35 g/mol
LogP2.17
Rot. Bonds2

About 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one

1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one (PubChem CID 14182597) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one
PubChem CID14182597
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCC(=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H19NO4/c1-11(20)12-7-8-14-13(10-12)16(17(22)18(2,3)23-14)19-9-5-4-6-15(19)21/h4-10,16-17,22H,1-3H3/t16-,17+/m1/s1
InChIKeyTVXFHJSFEYPRFW-SJORKVTESA-N
XLogP2.17
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one (CID 14182597) is 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one is CC(=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
The InChIKey is TVXFHJSFEYPRFW-SJORKVTESA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(20)12-7-8-14-13(10-12)16(17(22)18(2,3)23-14)19-9-5-4-6-15(19)21/h4-10,16-17,22H,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one has a molecular weight of 313.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one is sourced from PubChem (CID 14182597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).