(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid

C25H25NO5 — CID 23892722

IUPAC(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C25H25NO5/c1-17(7-2-5-12-23(28)29)24(19-13-15-20(27)16-14-19)31-25(30)26-22-11-6-9-18-8-3-4-10-21(18)22/h3-6,8-17,24,27H,2,7H2,1H3,(H,26,30)(H,28,29)/b12-5+/t17-,24-/m0/s1
InChIKeySHGSZHZZONLIIT-LSLCQJCLSA-N
MW419.48 g/mol
LogP5.89
Rot. Bonds8

About (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid

(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid (PubChem CID 23892722) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
PubChem CID23892722
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C25H25NO5/c1-17(7-2-5-12-23(28)29)24(19-13-15-20(27)16-14-19)31-25(30)26-22-11-6-9-18-8-3-4-10-21(18)22/h3-6,8-17,24,27H,2,7H2,1H3,(H,26,30)(H,28,29)/b12-5+/t17-,24-/m0/s1
InChIKeySHGSZHZZONLIIT-LSLCQJCLSA-N
XLogP5.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23976759
(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23976838
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23892950
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976451
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23778807
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23836683

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid (CID 23892722) is (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid is C[C@@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1.
What is the InChIKey of (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
The InChIKey is SHGSZHZZONLIIT-LSLCQJCLSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17(7-2-5-12-23(28)29)24(19-13-15-20(27)16-14-19)31-25(30)26-22-11-6-9-18-8-3-4-10-21(18)22/h3-6,8-17,24,27H,2,7H2,1H3,(H,26,30)(H,28,29)/b12-5+/t17-,24-/m0/s1.
What are the key properties of (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid is sourced from PubChem (CID 23892722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).