4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid

C33H43N3O10 — CID 58304765

IUPAC4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(OCCN=[N+]=[N-])cc(/C=C/CC2OC(C)(C)O[C@@H]2[C@@H](CC[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C33H43N3O10/c1-21(22(2)37)14-15-26(44-32(40)23-10-7-6-8-11-23)30-27(45-33(3,4)46-30)13-9-12-24-18-25(42-17-16-35-36-34)19-28(43-20-41-5)29(24)31(38)39/h6-12,18-19,21-22,26-27,30,37H,13-17,20H2,1-5H3,(H,38,39)/b12-9+/t21-,22+,26-,27?,30-/m1/s1
InChIKeyHCLYHUSDSZHCIT-SGDPYKRRSA-N
MW641.72 g/mol
LogP6.00
Rot. Bonds18

About 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid

4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid (PubChem CID 58304765) has the molecular formula C33H43N3O10 and a molecular weight of 641.72 g/mol. Its IUPAC name is 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid
PubChem CID58304765
Molecular FormulaC33H43N3O10
Molecular Weight641.72 g/mol
Exact Mass641.29
IUPAC Name4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(OCCN=[N+]=[N-])cc(/C=C/CC2OC(C)(C)O[C@@H]2[C@@H](CC[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C33H43N3O10/c1-21(22(2)37)14-15-26(44-32(40)23-10-7-6-8-11-23)30-27(45-33(3,4)46-30)13-9-12-24-18-25(42-17-16-35-36-34)19-28(43-20-41-5)29(24)31(38)39/h6-12,18-19,21-22,26-27,30,37H,13-17,20H2,1-5H3,(H,38,39)/b12-9+/t21-,22+,26-,27?,30-/m1/s1
InChIKeyHCLYHUSDSZHCIT-SGDPYKRRSA-N
XLogP6.00
TPSA178.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid?
The IUPAC name of 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid (CID 58304765) is 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid?
The canonical SMILES for 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid is COCOc1cc(OCCN=[N+]=[N-])cc(/C=C/CC2OC(C)(C)O[C@@H]2[C@@H](CC[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid?
The InChIKey is HCLYHUSDSZHCIT-SGDPYKRRSA-N. The full InChI is InChI=1S/C33H43N3O10/c1-21(22(2)37)14-15-26(44-32(40)23-10-7-6-8-11-23)30-27(45-33(3,4)46-30)13-9-12-24-18-25(42-17-16-35-36-34)19-28(43-20-41-5)29(24)31(38)39/h6-12,18-19,21-22,26-27,30,37H,13-17,20H2,1-5H3,(H,38,39)/b12-9+/t21-,22+,26-,27?,30-/m1/s1.
What are the key properties of 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid?
4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid has a molecular weight of 641.72 g/mol, XLogP of 6.00, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethoxy)-2-[(E)-3-[(5S)-5-[(1R,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 58304765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).