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

C26H39NO10 — CID 6671914

IUPAC(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO
InChIInChI=1S/C26H39NO10/c1-5-34-26-19(8-10-32-12-13-33-11-9-28)20(18-6-7-21-22(14-18)36-17-35-21)15-23(37-26)25(29)27(2)16-24(30-3)31-4/h6-7,14-15,19-20,24,26,28H,5,8-13,16-17H2,1-4H3/t19-,20+,26+/m0/s1
InChIKeyRXBSOMBUNOKOJU-OUDXUNEISA-N
MW525.60 g/mol
LogP1.88
Rot. Bonds16

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

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671914) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671914
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO
InChIInChI=1S/C26H39NO10/c1-5-34-26-19(8-10-32-12-13-33-11-9-28)20(18-6-7-21-22(14-18)36-17-35-21)15-23(37-26)25(29)27(2)16-24(30-3)31-4/h6-7,14-15,19-20,24,26,28H,5,8-13,16-17H2,1-4H3/t19-,20+,26+/m0/s1
InChIKeyRXBSOMBUNOKOJU-OUDXUNEISA-N
XLogP1.88
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671914) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is RXBSOMBUNOKOJU-OUDXUNEISA-N. The full InChI is InChI=1S/C26H39NO10/c1-5-34-26-19(8-10-32-12-13-33-11-9-28)20(18-6-7-21-22(14-18)36-17-35-21)15-23(37-26)25(29)27(2)16-24(30-3)31-4/h6-7,14-15,19-20,24,26,28H,5,8-13,16-17H2,1-4H3/t19-,20+,26+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 1.88, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).