(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid

C25H29NO8 — CID 23865143

IUPAC(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
SMILESCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C25H29NO8/c1-17(28)18-10-12-20(13-11-18)26-25(31)34-24(22(32-2)8-3-4-9-23(29)30)19-6-5-7-21(16-19)33-15-14-27/h4-7,9-13,16,22,24,27H,3,8,14-15H2,1-2H3,(H,26,31)(H,29,30)/b9-4+/t22-,24-/m0/s1
InChIKeyOPTZBGPHUCWYRM-BEIZNKGWSA-N
MW471.51 g/mol
LogP3.99
Rot. Bonds13

About (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid

(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid (PubChem CID 23865143) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
PubChem CID23865143
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
SMILESCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C25H29NO8/c1-17(28)18-10-12-20(13-11-18)26-25(31)34-24(22(32-2)8-3-4-9-23(29)30)19-6-5-7-21(16-19)33-15-14-27/h4-7,9-13,16,22,24,27H,3,8,14-15H2,1-2H3,(H,26,31)(H,29,30)/b9-4+/t22-,24-/m0/s1
InChIKeyOPTZBGPHUCWYRM-BEIZNKGWSA-N
XLogP3.99
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23865130
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23808146
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid (CID 23865143) is (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid is CO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cccc(OCCO)c1.
What is the InChIKey of (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The InChIKey is OPTZBGPHUCWYRM-BEIZNKGWSA-N. The full InChI is InChI=1S/C25H29NO8/c1-17(28)18-10-12-20(13-11-18)26-25(31)34-24(22(32-2)8-3-4-9-23(29)30)19-6-5-7-21(16-19)33-15-14-27/h4-7,9-13,16,22,24,27H,3,8,14-15H2,1-2H3,(H,26,31)(H,29,30)/b9-4+/t22-,24-/m0/s1.
What are the key properties of (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid has a molecular weight of 471.51 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid is sourced from PubChem (CID 23865143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).