N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide

C28H31IN2O8 — CID 6718130

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide (PubChem CID 6718130) has the molecular formula C28H31IN2O8 and a molecular weight of 650.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide
• PubChem CID: 6718130
• Molecular Formula: C28H31IN2O8
• Molecular Weight: 650.47 g/mol
• Exact Mass: 650.11
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide
• SMILES: O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)C2CCOC2)C1
• InChI: InChI=1S/C28H31IN2O8/c29-20-3-1-2-4-22(20)39-25-13-19(27(34)30-8-9-32)12-21(26(25)33)31(28(35)18-7-10-36-15-18)14-17-5-6-23-24(11-17)38-16-37-23/h1-6,11,13,18,21,25-26,32-33H,7-10,12,14-16H2,(H,30,34)/t18?,21-,25+,26+/m1/s1
• InChIKey: GBHLJQKMSDENAJ-YSVVMJPMSA-N
• XLogP: 2.00
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.47
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide (CID 6718130) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)C2CCOC2)C1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide?

The InChIKey is GBHLJQKMSDENAJ-YSVVMJPMSA-N. The full InChI is InChI=1S/C28H31IN2O8/c29-20-3-1-2-4-22(20)39-25-13-19(27(34)30-8-9-32)12-21(26(25)33)31(28(35)18-7-10-36-15-18)14-17-5-6-23-24(11-17)38-16-37-23/h1-6,11,13,18,21,25-26,32-33H,7-10,12,14-16H2,(H,30,34)/t18?,21-,25+,26+/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide has a molecular weight of 650.47 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-3-carboxamide is sourced from PubChem (CID 6718130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).