(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate

C19H21NO5 — CID 54309711

IUPAC(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
SMILESC[C@H](C=Cc1ccccc1)[C@@H](O)CC=CC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H21NO5/c1-14(10-11-15-6-3-2-4-7-15)16(21)8-5-9-19(24)25-20-17(22)12-13-18(20)23/h2-7,9-14,16,21-23H,8H2,1H3/t14-,16+/m1/s1
InChIKeySKAPHTILCNHYBV-ZBFHGGJFSA-N
MW343.38 g/mol
LogP2.51
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate

(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate (PubChem CID 54309711) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
PubChem CID54309711
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
SMILESC[C@H](C=Cc1ccccc1)[C@@H](O)CC=CC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H21NO5/c1-14(10-11-15-6-3-2-4-7-15)16(21)8-5-9-19(24)25-20-17(22)12-13-18(20)23/h2-7,9-14,16,21-23H,8H2,1H3/t14-,16+/m1/s1
InChIKeySKAPHTILCNHYBV-ZBFHGGJFSA-N
XLogP2.51
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
CID 20612152
tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 101225778
tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 129104586
(2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid
CID 162860051
(1E,3S,4R,6E)-1-[dimethyl(phenyl)silyl]-3-methyl-7-phenylhepta-1,6-dien-4-ol
CID 134947259
2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate
CID 59936723
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
CID 59936722
8-methylnona-1,6-dien-3-yl (E)-3-phenylprop-2-enoate
CID 155728981
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane
CID 159041664

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate (CID 54309711) is (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate is C[C@H](C=Cc1ccccc1)[C@@H](O)CC=CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
The InChIKey is SKAPHTILCNHYBV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21NO5/c1-14(10-11-15-6-3-2-4-7-15)16(21)8-5-9-19(24)25-20-17(22)12-13-18(20)23/h2-7,9-14,16,21-23H,8H2,1H3/t14-,16+/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate has a molecular weight of 343.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate is sourced from PubChem (CID 54309711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).