methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

C24H35NO8 — CID 6671404

IUPACmethyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO
InChIInChI=1S/C24H35NO8/c1-6-32-24-18(8-7-13-26)19(16-9-11-17(12-10-16)23(28)31-5)14-20(33-24)22(27)25(2)15-21(29-3)30-4/h9-12,14,18-19,21,24,26H,6-8,13,15H2,1-5H3/t18-,19-,24-/m0/s1
InChIKeyAECVXPJXDQZBSH-JXQFQVJHSA-N
MW465.54 g/mol
LogP2.30
Rot. Bonds12

About methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671404) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6671404
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Namemethyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO
InChIInChI=1S/C24H35NO8/c1-6-32-24-18(8-7-13-26)19(16-9-11-17(12-10-16)23(28)31-5)14-20(33-24)22(27)25(2)15-21(29-3)30-4/h9-12,14,18-19,21,24,26H,6-8,13,15H2,1-5H3/t18-,19-,24-/m0/s1
InChIKeyAECVXPJXDQZBSH-JXQFQVJHSA-N
XLogP2.30
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668630
methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671740
(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667117
prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671106
(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
(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669402
methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6668651
(2R,3R,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668619
(2S,3R,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818568
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986582
(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902970
(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671404) is methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO.
What is the InChIKey of methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is AECVXPJXDQZBSH-JXQFQVJHSA-N. The full InChI is InChI=1S/C24H35NO8/c1-6-32-24-18(8-7-13-26)19(16-9-11-17(12-10-16)23(28)31-5)14-20(33-24)22(27)25(2)15-21(29-3)30-4/h9-12,14,18-19,21,24,26H,6-8,13,15H2,1-5H3/t18-,19-,24-/m0/s1.
What are the key properties of methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 465.54 g/mol, XLogP of 2.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).