(2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one

C19H21NO4 — CID 156582855

IUPAC(2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
SMILESC/C=C(\C)[C@H](O)[C@@]1(C)c2c(c(-c3ccccc3)c[nH]c2=O)O[C@@H]1O
InChIInChI=1S/C19H21NO4/c1-4-11(2)16(21)19(3)14-15(24-18(19)23)13(10-20-17(14)22)12-8-6-5-7-9-12/h4-10,16,18,21,23H,1-3H3,(H,20,22)/b11-4+/t16-,18-,19+/m0/s1
InChIKeyFCPYERMMQRWSCL-BVQYJCQRSA-N
MW327.38 g/mol
LogP2.34
Rot. Bonds3

About (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one

(2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one (PubChem CID 156582855) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
PubChem CID156582855
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
SMILESC/C=C(\C)[C@H](O)[C@@]1(C)c2c(c(-c3ccccc3)c[nH]c2=O)O[C@@H]1O
InChIInChI=1S/C19H21NO4/c1-4-11(2)16(21)19(3)14-15(24-18(19)23)13(10-20-17(14)22)12-8-6-5-7-9-12/h4-10,16,18,21,23H,1-3H3,(H,20,22)/b11-4+/t16-,18-,19+/m0/s1
InChIKeyFCPYERMMQRWSCL-BVQYJCQRSA-N
XLogP2.34
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
The IUPAC name of (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one (CID 156582855) is (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
The canonical SMILES for (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one is C/C=C(\C)[C@H](O)[C@@]1(C)c2c(c(-c3ccccc3)c[nH]c2=O)O[C@@H]1O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
The InChIKey is FCPYERMMQRWSCL-BVQYJCQRSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-11(2)16(21)19(3)14-15(24-18(19)23)13(10-20-17(14)22)12-8-6-5-7-9-12/h4-10,16,18,21,23H,1-3H3,(H,20,22)/b11-4+/t16-,18-,19+/m0/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one?
(2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one has a molecular weight of 327.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one is sourced from PubChem (CID 156582855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).