(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid

C27H25NO7 — CID 23836683

IUPAC(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
SMILESO=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C27H25NO7/c29-21-17-15-19(16-18-21)25(35-27(33)28-26(32)20-9-3-1-4-10-20)23(13-7-8-14-24(30)31)34-22-11-5-2-6-12-22/h1-6,8-12,14-18,23,25,29H,7,13H2,(H,30,31)(H,28,32,33)/b14-8+/t23-,25-/m0/s1
InChIKeyQFIVXOZPCPZNGO-WMCFFSSISA-N
MW475.50 g/mol
LogP4.87
Rot. Bonds10

About (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid

(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid (PubChem CID 23836683) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
PubChem CID23836683
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
SMILESO=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C27H25NO7/c29-21-17-15-19(16-18-21)25(35-27(33)28-26(32)20-9-3-1-4-10-20)23(13-7-8-14-24(30)31)34-22-11-5-2-6-12-22/h1-6,8-12,14-18,23,25,29H,7,13H2,(H,30,31)(H,28,32,33)/b14-8+/t23-,25-/m0/s1
InChIKeyQFIVXOZPCPZNGO-WMCFFSSISA-N
XLogP4.87
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.87
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

[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23779034
[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23892736
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
CID 23892658
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23976709
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23749831
(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23892722
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid (CID 23836683) is (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid is O=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid?
The InChIKey is QFIVXOZPCPZNGO-WMCFFSSISA-N. The full InChI is InChI=1S/C27H25NO7/c29-21-17-15-19(16-18-21)25(35-27(33)28-26(32)20-9-3-1-4-10-20)23(13-7-8-14-24(30)31)34-22-11-5-2-6-12-22/h1-6,8-12,14-18,23,25,29H,7,13H2,(H,30,31)(H,28,32,33)/b14-8+/t23-,25-/m0/s1.
What are the key properties of (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid?
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid has a molecular weight of 475.50 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid is sourced from PubChem (CID 23836683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).