(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid

C22H24BrNO6 — CID 23920449

IUPAC(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc(Br)cc2)[C@H](C)CC/C=C/C(=O)O)cc1O
InChIInChI=1S/C22H24BrNO6/c1-14(5-3-4-6-20(26)27)21(15-7-12-19(29-2)18(25)13-15)30-22(28)24-17-10-8-16(23)9-11-17/h4,6-14,21,25H,3,5H2,1-2H3,(H,24,28)(H,26,27)/b6-4+/t14-,21-/m1/s1
InChIKeySLJBLWPEKORAOB-CALCMETGSA-N
MW478.34 g/mol
LogP5.51
Rot. Bonds9

About (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid

(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid (PubChem CID 23920449) has the molecular formula C22H24BrNO6 and a molecular weight of 478.34 g/mol. Its IUPAC name is (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
PubChem CID23920449
Molecular FormulaC22H24BrNO6
Molecular Weight478.34 g/mol
Exact Mass477.08
IUPAC Name(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc(Br)cc2)[C@H](C)CC/C=C/C(=O)O)cc1O
InChIInChI=1S/C22H24BrNO6/c1-14(5-3-4-6-20(26)27)21(15-7-12-19(29-2)18(25)13-15)30-22(28)24-17-10-8-16(23)9-11-17/h4,6-14,21,25H,3,5H2,1-2H3,(H,24,28)(H,26,27)/b6-4+/t14-,21-/m1/s1
InChIKeySLJBLWPEKORAOB-CALCMETGSA-N
XLogP5.51
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.51
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,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920416
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23863412
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778743
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23948282

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid?
The IUPAC name of (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid (CID 23920449) is (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid?
The canonical SMILES for (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid is COc1ccc([C@H](OC(=O)Nc2ccc(Br)cc2)[C@H](C)CC/C=C/C(=O)O)cc1O.
What is the InChIKey of (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid?
The InChIKey is SLJBLWPEKORAOB-CALCMETGSA-N. The full InChI is InChI=1S/C22H24BrNO6/c1-14(5-3-4-6-20(26)27)21(15-7-12-19(29-2)18(25)13-15)30-22(28)24-17-10-8-16(23)9-11-17/h4,6-14,21,25H,3,5H2,1-2H3,(H,24,28)(H,26,27)/b6-4+/t14-,21-/m1/s1.
What are the key properties of (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid?
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid has a molecular weight of 478.34 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid is sourced from PubChem (CID 23920449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).