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

C29H29NO8 — CID 23920428

IUPAC(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](CC/C=C/C(=O)O)Oc2ccccc2)cc1O
InChIInChI=1S/C29H29NO8/c1-19(31)20-12-15-22(16-13-20)30-29(35)38-28(21-14-17-25(36-2)24(32)18-21)26(10-6-7-11-27(33)34)37-23-8-4-3-5-9-23/h3-5,7-9,11-18,26,28,32H,6,10H2,1-2H3,(H,30,35)(H,33,34)/b11-7+/t26-,28-/m1/s1
InChIKeyVLKOKEQJBOTLTB-OMVZNQHCSA-N
MW519.55 g/mol
LogP5.76
Rot. Bonds12

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

(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid (PubChem CID 23920428) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
PubChem CID23920428
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](CC/C=C/C(=O)O)Oc2ccccc2)cc1O
InChIInChI=1S/C29H29NO8/c1-19(31)20-12-15-22(16-13-20)30-29(35)38-28(21-14-17-25(36-2)24(32)18-21)26(10-6-7-11-27(33)34)37-23-8-4-3-5-9-23/h3-5,7-9,11-18,26,28,32H,6,10H2,1-2H3,(H,30,35)(H,33,34)/b11-7+/t26-,28-/m1/s1
InChIKeyVLKOKEQJBOTLTB-OMVZNQHCSA-N
XLogP5.76
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.76
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-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
[(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)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23807614
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
[(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-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
CID 23864618
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid?
The IUPAC name of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid (CID 23920428) is (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid.
What is the SMILES notation for (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid?
The canonical SMILES for (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid is COc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](CC/C=C/C(=O)O)Oc2ccccc2)cc1O.
What is the InChIKey of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid?
The InChIKey is VLKOKEQJBOTLTB-OMVZNQHCSA-N. The full InChI is InChI=1S/C29H29NO8/c1-19(31)20-12-15-22(16-13-20)30-29(35)38-28(21-14-17-25(36-2)24(32)18-21)26(10-6-7-11-27(33)34)37-23-8-4-3-5-9-23/h3-5,7-9,11-18,26,28,32H,6,10H2,1-2H3,(H,30,35)(H,33,34)/b11-7+/t26-,28-/m1/s1.
What are the key properties of (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid?
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid has a molecular weight of 519.55 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid is sourced from PubChem (CID 23920428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).