(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid

C20H19NO8 — CID 23864948

IUPAC(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C20H19NO8/c1-26-16(8-9-18(23)24)19(12-2-5-14(22)6-3-12)29-20(25)21-13-4-7-15-17(10-13)28-11-27-15/h2-10,16,19,22H,11H2,1H3,(H,21,25)(H,23,24)/b9-8+/t16-,19-/m0/s1
InChIKeySVNUHXTYCLFBJE-XERWZBGXSA-N
MW401.37 g/mol
LogP3.07
Rot. Bonds7

About (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid

(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid (PubChem CID 23864948) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
PubChem CID23864948
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C20H19NO8/c1-26-16(8-9-18(23)24)19(12-2-5-14(22)6-3-12)29-20(25)21-13-4-7-15-17(10-13)28-11-27-15/h2-10,16,19,22H,11H2,1H3,(H,21,25)(H,23,24)/b9-8+/t16-,19-/m0/s1
InChIKeySVNUHXTYCLFBJE-XERWZBGXSA-N
XLogP3.07
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid (CID 23864948) is (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid is CO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1.
What is the InChIKey of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
The InChIKey is SVNUHXTYCLFBJE-XERWZBGXSA-N. The full InChI is InChI=1S/C20H19NO8/c1-26-16(8-9-18(23)24)19(12-2-5-14(22)6-3-12)29-20(25)21-13-4-7-15-17(10-13)28-11-27-15/h2-10,16,19,22H,11H2,1H3,(H,21,25)(H,23,24)/b9-8+/t16-,19-/m0/s1.
What are the key properties of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid has a molecular weight of 401.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid is sourced from PubChem (CID 23864948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).