(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid

C22H25NO7 — CID 23892358

IUPAC(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccccc2)[C@@H](CC/C=C/C(=O)O)OC)cc1O
InChIInChI=1S/C22H25NO7/c1-28-18-13-12-15(14-17(18)24)21(19(29-2)10-6-7-11-20(25)26)30-22(27)23-16-8-4-3-5-9-16/h3-5,7-9,11-14,19,21,24H,6,10H2,1-2H3,(H,23,27)(H,25,26)/b11-7+/t19-,21-/m1/s1
InChIKeyLOZNYIJEVWNAMG-RZPVRENCSA-N
MW415.44 g/mol
LogP4.13
Rot. Bonds10

About (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid

(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid (PubChem CID 23892358) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
PubChem CID23892358
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccccc2)[C@@H](CC/C=C/C(=O)O)OC)cc1O
InChIInChI=1S/C22H25NO7/c1-28-18-13-12-15(14-17(18)24)21(19(29-2)10-6-7-11-20(25)26)30-22(27)23-16-8-4-3-5-9-16/h3-5,7-9,11-14,19,21,24H,6,10H2,1-2H3,(H,23,27)(H,25,26)/b11-7+/t19-,21-/m1/s1
InChIKeyLOZNYIJEVWNAMG-RZPVRENCSA-N
XLogP4.13
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.13
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,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The IUPAC name of (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid (CID 23892358) is (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid.
What is the SMILES notation for (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The canonical SMILES for (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid is COc1ccc([C@@H](OC(=O)Nc2ccccc2)[C@@H](CC/C=C/C(=O)O)OC)cc1O.
What is the InChIKey of (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The InChIKey is LOZNYIJEVWNAMG-RZPVRENCSA-N. The full InChI is InChI=1S/C22H25NO7/c1-28-18-13-12-15(14-17(18)24)21(19(29-2)10-6-7-11-20(25)26)30-22(27)23-16-8-4-3-5-9-16/h3-5,7-9,11-14,19,21,24H,6,10H2,1-2H3,(H,23,27)(H,25,26)/b11-7+/t19-,21-/m1/s1.
What are the key properties of (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid has a molecular weight of 415.44 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid is sourced from PubChem (CID 23892358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).