(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid

C24H27NO9 — CID 23865139

IUPAC(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
SMILESCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cccc(OCCO)c1
InChIInChI=1S/C24H27NO9/c1-30-20(7-2-3-8-22(27)28)23(16-5-4-6-18(13-16)31-12-11-26)34-24(29)25-17-9-10-19-21(14-17)33-15-32-19/h3-6,8-10,13-14,20,23,26H,2,7,11-12,15H2,1H3,(H,25,29)(H,27,28)/b8-3+/t20-,23-/m0/s1
InChIKeySUJZYYZAVHXDDG-UTKZXYPPSA-N
MW473.48 g/mol
LogP3.51
Rot. Bonds12

About (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid

(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid (PubChem CID 23865139) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
PubChem CID23865139
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
SMILESCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cccc(OCCO)c1
InChIInChI=1S/C24H27NO9/c1-30-20(7-2-3-8-22(27)28)23(16-5-4-6-18(13-16)31-12-11-26)34-24(29)25-17-9-10-19-21(14-17)33-15-32-19/h3-6,8-10,13-14,20,23,26H,2,7,11-12,15H2,1H3,(H,25,29)(H,27,28)/b8-3+/t20-,23-/m0/s1
InChIKeySUJZYYZAVHXDDG-UTKZXYPPSA-N
XLogP3.51
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.51
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,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
[(E,1S,2S)-7-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892887
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948627
[(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920925
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23836890
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920953

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid (CID 23865139) is (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid is CO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cccc(OCCO)c1.
What is the InChIKey of (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The InChIKey is SUJZYYZAVHXDDG-UTKZXYPPSA-N. The full InChI is InChI=1S/C24H27NO9/c1-30-20(7-2-3-8-22(27)28)23(16-5-4-6-18(13-16)31-12-11-26)34-24(29)25-17-9-10-19-21(14-17)33-15-32-19/h3-6,8-10,13-14,20,23,26H,2,7,11-12,15H2,1H3,(H,25,29)(H,27,28)/b8-3+/t20-,23-/m0/s1.
What are the key properties of (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid has a molecular weight of 473.48 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid is sourced from PubChem (CID 23865139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).