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

C21H21NO9 — CID 23807657

IUPAC(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](/C=C/C(=O)O)OC)cc1O
InChIInChI=1S/C21H21NO9/c1-27-15-5-3-12(9-14(15)23)20(17(28-2)7-8-19(24)25)31-21(26)22-13-4-6-16-18(10-13)30-11-29-16/h3-10,17,20,23H,11H2,1-2H3,(H,22,26)(H,24,25)/b8-7+/t17-,20-/m0/s1
InChIKeyNHUCFUIUXSEIPY-DZCMZPKPSA-N
MW431.40 g/mol
LogP3.08
Rot. Bonds8

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

(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid (PubChem CID 23807657) has the molecular formula C21H21NO9 and a molecular weight of 431.40 g/mol. Its IUPAC name is (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
PubChem CID23807657
Molecular FormulaC21H21NO9
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Name(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
SMILESCOc1ccc([C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](/C=C/C(=O)O)OC)cc1O
InChIInChI=1S/C21H21NO9/c1-27-15-5-3-12(9-14(15)23)20(17(28-2)7-8-19(24)25)31-21(26)22-13-4-6-16-18(10-13)30-11-29-16/h3-10,17,20,23H,11H2,1-2H3,(H,22,26)(H,24,25)/b8-7+/t17-,20-/m0/s1
InChIKeyNHUCFUIUXSEIPY-DZCMZPKPSA-N
XLogP3.08
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23864948
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23807625
(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)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23807971
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920416
[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23976344
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23749951
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23808001

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid (CID 23807657) is (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid is COc1ccc([C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](/C=C/C(=O)O)OC)cc1O.
What is the InChIKey of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid?
The InChIKey is NHUCFUIUXSEIPY-DZCMZPKPSA-N. The full InChI is InChI=1S/C21H21NO9/c1-27-15-5-3-12(9-14(15)23)20(17(28-2)7-8-19(24)25)31-21(26)22-13-4-6-16-18(10-13)30-11-29-16/h3-10,17,20,23H,11H2,1-2H3,(H,22,26)(H,24,25)/b8-7+/t17-,20-/m0/s1.
What are the key properties of (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid?
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid has a molecular weight of 431.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid is sourced from PubChem (CID 23807657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).