(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one

C26H31NO6 — CID 72703461

IUPAC(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
SMILESCO[C@@H]1C(=O)Nc2ccc(/C=C/[C@@]3(C)CC[C@H](C(C)(C)O)O3)c(O)c2[C@@]1(O)c1ccccc1
InChIInChI=1S/C26H31NO6/c1-24(2,30)19-13-15-25(3,33-19)14-12-16-10-11-18-20(21(16)28)26(31,17-8-6-5-7-9-17)22(32-4)23(29)27-18/h5-12,14,19,22,28,30-31H,13,15H2,1-4H3,(H,27,29)/b14-12+/t19-,22-,25+,26+/m1/s1
InChIKeyCUQIZNHWRUCSHA-ZGJPEJMKSA-N
MW453.54 g/mol
LogP3.32
Rot. Bonds5

About (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one

(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one (PubChem CID 72703461) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
PubChem CID72703461
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
SMILESCO[C@@H]1C(=O)Nc2ccc(/C=C/[C@@]3(C)CC[C@H](C(C)(C)O)O3)c(O)c2[C@@]1(O)c1ccccc1
InChIInChI=1S/C26H31NO6/c1-24(2,30)19-13-15-25(3,33-19)14-12-16-10-11-18-20(21(16)28)26(31,17-8-6-5-7-9-17)22(32-4)23(29)27-18/h5-12,14,19,22,28,30-31H,13,15H2,1-4H3,(H,27,29)/b14-12+/t19-,22-,25+,26+/m1/s1
InChIKeyCUQIZNHWRUCSHA-ZGJPEJMKSA-N
XLogP3.32
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
The IUPAC name of (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one (CID 72703461) is (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
The canonical SMILES for (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one is CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@@]3(C)CC[C@H](C(C)(C)O)O3)c(O)c2[C@@]1(O)c1ccccc1.
What is the InChIKey of (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
The InChIKey is CUQIZNHWRUCSHA-ZGJPEJMKSA-N. The full InChI is InChI=1S/C26H31NO6/c1-24(2,30)19-13-15-25(3,33-19)14-12-16-10-11-18-20(21(16)28)26(31,17-8-6-5-7-9-17)22(32-4)23(29)27-18/h5-12,14,19,22,28,30-31H,13,15H2,1-4H3,(H,27,29)/b14-12+/t19-,22-,25+,26+/m1/s1.
What are the key properties of (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one has a molecular weight of 453.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 72703461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).