(2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one

C19H21NO3 — CID 11392785

IUPAC(2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
SMILESC/C=C(\C)[C@@H]1Oc2c(-c3ccccc3)c[nH]c(=O)c2[C@@]1(C)CO
InChIInChI=1S/C19H21NO3/c1-4-12(2)17-19(3,11-21)15-16(23-17)14(10-20-18(15)22)13-8-6-5-7-9-13/h4-10,17,21H,11H2,1-3H3,(H,20,22)/b12-4+/t17-,19+/m0/s1
InChIKeyJQFNAPFLERTHQU-ZSYXUDMDSA-N
MW311.38 g/mol
LogP3.02
Rot. Bonds3

About (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one

(2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one (PubChem CID 11392785) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
PubChem CID11392785
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
SMILESC/C=C(\C)[C@@H]1Oc2c(-c3ccccc3)c[nH]c(=O)c2[C@@]1(C)CO
InChIInChI=1S/C19H21NO3/c1-4-12(2)17-19(3,11-21)15-16(23-17)14(10-20-18(15)22)13-8-6-5-7-9-13/h4-10,17,21H,11H2,1-3H3,(H,20,22)/b12-4+/t17-,19+/m0/s1
InChIKeyJQFNAPFLERTHQU-ZSYXUDMDSA-N
XLogP3.02
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Citridone A
CID 11415143
CID 10968880
CID 10968880
CJ-16,196
CID 139586603
(+)-tersone B
CID 146683000
(-)-tersone C
CID 146683001
(+)-tersone C
CID 146683002
(+)-tersone D
CID 146683003
(-)-tersone D
CID 146683004
(-)-tersone B
CID 146683006
Citridone I
CID 156582855
Citridone J
CID 156582856
(1R,9S,11R)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one
CID 163024621

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
The IUPAC name of (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one (CID 11392785) is (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one.
What is the SMILES notation for (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
The canonical SMILES for (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one is C/C=C(\C)[C@@H]1Oc2c(-c3ccccc3)c[nH]c(=O)c2[C@@]1(C)CO.
What is the InChIKey of (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
The InChIKey is JQFNAPFLERTHQU-ZSYXUDMDSA-N. The full InChI is InChI=1S/C19H21NO3/c1-4-12(2)17-19(3,11-21)15-16(23-17)14(10-20-18(15)22)13-8-6-5-7-9-13/h4-10,17,21H,11H2,1-3H3,(H,20,22)/b12-4+/t17-,19+/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
(2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one has a molecular weight of 311.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one is sourced from PubChem (CID 11392785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).