(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid

C27H29NO6 — CID 23976838

IUPAC(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccccc1OCCO
InChIInChI=1S/C27H29NO6/c1-19(9-2-7-16-25(30)31)26(22-13-5-6-15-24(22)33-18-17-29)34-27(32)28-23-14-8-11-20-10-3-4-12-21(20)23/h3-8,10-16,19,26,29H,2,9,17-18H2,1H3,(H,28,32)(H,30,31)/b16-7+/t19-,26+/m0/s1
InChIKeyLIBRLDORTSCCGF-UKLKLFEASA-N
MW463.53 g/mol
LogP5.56
Rot. Bonds11

About (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid

(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid (PubChem CID 23976838) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
PubChem CID23976838
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccccc1OCCO
InChIInChI=1S/C27H29NO6/c1-19(9-2-7-16-25(30)31)26(22-13-5-6-15-24(22)33-18-17-29)34-27(32)28-23-14-8-11-20-10-3-4-12-21(20)23/h3-8,10-16,19,26,29H,2,9,17-18H2,1H3,(H,28,32)(H,30,31)/b16-7+/t19-,26+/m0/s1
InChIKeyLIBRLDORTSCCGF-UKLKLFEASA-N
XLogP5.56
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.56
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,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23892722
[(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)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23836710
[(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23779094
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23892851
(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid
CID 23892804
(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23779056
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976451
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258

Frequently Asked Questions

What is the IUPAC name of (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
The IUPAC name of (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid (CID 23976838) is (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid.
What is the SMILES notation for (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
The canonical SMILES for (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-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)c1ccccc1OCCO.
What is the InChIKey of (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
The InChIKey is LIBRLDORTSCCGF-UKLKLFEASA-N. The full InChI is InChI=1S/C27H29NO6/c1-19(9-2-7-16-25(30)31)26(22-13-5-6-15-24(22)33-18-17-29)34-27(32)28-23-14-8-11-20-10-3-4-12-21(20)23/h3-8,10-16,19,26,29H,2,9,17-18H2,1H3,(H,28,32)(H,30,31)/b16-7+/t19-,26+/m0/s1.
What are the key properties of (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid?
(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid is sourced from PubChem (CID 23976838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).