(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid

C25H23NO7 — CID 23976430

IUPAC(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12
InChIInChI=1S/C25H23NO7/c1-25(2,12-11-22(28)29)23(18-8-9-19(27)17-6-4-3-5-16(17)18)33-24(30)26-15-7-10-20-21(13-15)32-14-31-20/h3-13,23,27H,14H2,1-2H3,(H,26,30)(H,28,29)/b12-11+/t23-/m0/s1
InChIKeyGFIWIGNNDSSCQU-RGPPVUSESA-N
MW449.46 g/mol
LogP5.23
Rot. Bonds6

About (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid

(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid (PubChem CID 23976430) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid
PubChem CID23976430
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12
InChIInChI=1S/C25H23NO7/c1-25(2,12-11-22(28)29)23(18-8-9-19(27)17-6-4-3-5-16(17)18)33-24(30)26-15-7-10-20-21(13-15)32-14-31-20/h3-13,23,27H,14H2,1-2H3,(H,26,30)(H,28,29)/b12-11+/t23-/m0/s1
InChIKeyGFIWIGNNDSSCQU-RGPPVUSESA-N
XLogP5.23
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.23
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,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
CID 23948300
(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23836490
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892424
(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23920696
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920661
[(E,1S,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778799
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23807971
(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23864864
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23864948
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778770

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid (CID 23976430) is (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid is CC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12.
What is the InChIKey of (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid?
The InChIKey is GFIWIGNNDSSCQU-RGPPVUSESA-N. The full InChI is InChI=1S/C25H23NO7/c1-25(2,12-11-22(28)29)23(18-8-9-19(27)17-6-4-3-5-16(17)18)33-24(30)26-15-7-10-20-21(13-15)32-14-31-20/h3-13,23,27H,14H2,1-2H3,(H,26,30)(H,28,29)/b12-11+/t23-/m0/s1.
What are the key properties of (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid?
(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid has a molecular weight of 449.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 23976430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).