(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde

C17H17NO4 — CID 14511064

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde
SMILESCC1(C)Oc2ccc(C=O)cc2[C@@H](n2ccccc2=O)[C@@H]1O
InChIInChI=1S/C17H17NO4/c1-17(2)16(21)15(18-8-4-3-5-14(18)20)12-9-11(10-19)6-7-13(12)22-17/h3-10,15-16,21H,1-2H3/t15-,16+/m1/s1
InChIKeyPIECTRPULLLMKF-CVEARBPZSA-N
MW299.33 g/mol
LogP1.78
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde (PubChem CID 14511064) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde
PubChem CID14511064
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde
SMILESCC1(C)Oc2ccc(C=O)cc2[C@@H](n2ccccc2=O)[C@@H]1O
InChIInChI=1S/C17H17NO4/c1-17(2)16(21)15(18-8-4-3-5-14(18)20)12-9-11(10-19)6-7-13(12)22-17/h3-10,15-16,21H,1-2H3/t15-,16+/m1/s1
InChIKeyPIECTRPULLLMKF-CVEARBPZSA-N
XLogP1.78
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde (CID 14511064) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde is CC1(C)Oc2ccc(C=O)cc2[C@@H](n2ccccc2=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde?
The InChIKey is PIECTRPULLLMKF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17NO4/c1-17(2)16(21)15(18-8-4-3-5-14(18)20)12-9-11(10-19)6-7-13(12)22-17/h3-10,15-16,21H,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde has a molecular weight of 299.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbaldehyde is sourced from PubChem (CID 14511064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).