(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C24H35NO9 — CID 6671605

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCOC)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO
InChIInChI=1S/C24H35NO9/c1-3-31-24-18(6-9-29-12-13-30-11-8-26)19(15-22(34-24)23(27)25-7-10-28-2)17-4-5-20-21(14-17)33-16-32-20/h4-5,14-15,18-19,24,26H,3,6-13,16H2,1-2H3,(H,25,27)/t18-,19-,24-/m0/s1
InChIKeyFYEOVNCBYHXDKJ-JXQFQVJHSA-N
MW481.54 g/mol
LogP1.57
Rot. Bonds15

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671605) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671605
Molecular FormulaC24H35NO9
Molecular Weight481.54 g/mol
Exact Mass481.23
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCOC)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO
InChIInChI=1S/C24H35NO9/c1-3-31-24-18(6-9-29-12-13-30-11-8-26)19(15-22(34-24)23(27)25-7-10-28-2)17-4-5-20-21(14-17)33-16-32-20/h4-5,14-15,18-19,24,26H,3,6-13,16H2,1-2H3,(H,25,27)/t18-,19-,24-/m0/s1
InChIKeyFYEOVNCBYHXDKJ-JXQFQVJHSA-N
XLogP1.57
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671605) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCOC)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FYEOVNCBYHXDKJ-JXQFQVJHSA-N. The full InChI is InChI=1S/C24H35NO9/c1-3-31-24-18(6-9-29-12-13-30-11-8-26)19(15-22(34-24)23(27)25-7-10-28-2)17-4-5-20-21(14-17)33-16-32-20/h4-5,14-15,18-19,24,26H,3,6-13,16H2,1-2H3,(H,25,27)/t18-,19-,24-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 1.57, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).