(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid

C25H25NO5 — CID 23749599

IUPAC(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C25H25NO5/c1-17(9-5-8-14-23(28)29)24(31-25(30)26-18-10-3-2-4-11-18)21-15-16-22(27)20-13-7-6-12-19(20)21/h2-4,6-8,10-17,24,27H,5,9H2,1H3,(H,26,30)(H,28,29)/b14-8+/t17-,24+/m1/s1
InChIKeyQTEFEEVILHBSSS-NXJVIXPTSA-N
MW419.48 g/mol
LogP5.89
Rot. Bonds8

About (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid

(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid (PubChem CID 23749599) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
PubChem CID23749599
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C25H25NO5/c1-17(9-5-8-14-23(28)29)24(31-25(30)26-18-10-3-2-4-11-18)21-15-16-22(27)20-13-7-6-12-19(20)21/h2-4,6-8,10-17,24,27H,5,9H2,1H3,(H,26,30)(H,28,29)/b14-8+/t17-,24+/m1/s1
InChIKeyQTEFEEVILHBSSS-NXJVIXPTSA-N
XLogP5.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The IUPAC name of (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid (CID 23749599) is (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid.
What is the SMILES notation for (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The canonical SMILES for (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid is C[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1ccc(O)c2ccccc12.
What is the InChIKey of (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The InChIKey is QTEFEEVILHBSSS-NXJVIXPTSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17(9-5-8-14-23(28)29)24(31-25(30)26-18-10-3-2-4-11-18)21-15-16-22(27)20-13-7-6-12-19(20)21/h2-4,6-8,10-17,24,27H,5,9H2,1H3,(H,26,30)(H,28,29)/b14-8+/t17-,24+/m1/s1.
What are the key properties of (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid?
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid is sourced from PubChem (CID 23749599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).