(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid

C22H22FNO6 — CID 23892658

IUPAC(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c(F)c1
InChIInChI=1S/C22H22FNO6/c1-14(7-5-6-10-19(26)27)20(16-11-12-18(25)17(23)13-16)30-22(29)24-21(28)15-8-3-2-4-9-15/h2-4,6,8-14,20,25H,5,7H2,1H3,(H,26,27)(H,24,28,29)/b10-6+/t14-,20-/m0/s1
InChIKeyJNAHUTRGIYDYBM-IZVTWGEESA-N
MW415.42 g/mol
LogP4.20
Rot. Bonds8

About (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid

(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid (PubChem CID 23892658) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
PubChem CID23892658
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c(F)c1
InChIInChI=1S/C22H22FNO6/c1-14(7-5-6-10-19(26)27)20(16-11-12-18(25)17(23)13-16)30-22(29)24-21(28)15-8-3-2-4-9-15/h2-4,6,8-14,20,25H,5,7H2,1H3,(H,26,27)(H,24,28,29)/b10-6+/t14-,20-/m0/s1
InChIKeyJNAHUTRGIYDYBM-IZVTWGEESA-N
XLogP4.20
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23948282
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23836683
[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864884
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23892722
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
(E,6R,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23836257
(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23807581
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid (CID 23892658) is (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid is C[C@@H](CC/C=C/C(=O)O)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c(F)c1.
What is the InChIKey of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid?
The InChIKey is JNAHUTRGIYDYBM-IZVTWGEESA-N. The full InChI is InChI=1S/C22H22FNO6/c1-14(7-5-6-10-19(26)27)20(16-11-12-18(25)17(23)13-16)30-22(29)24-21(28)15-8-3-2-4-9-15/h2-4,6,8-14,20,25H,5,7H2,1H3,(H,26,27)(H,24,28,29)/b10-6+/t14-,20-/m0/s1.
What are the key properties of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid?
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid has a molecular weight of 415.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid is sourced from PubChem (CID 23892658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).