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

C23H33NO8 — CID 6668651

IUPACmethyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)N(C)CC(OC)OC)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C23H33NO8/c1-24(15-21(28-2)29-3)22(26)19-13-18(14-20(32-19)31-12-6-5-11-25)16-7-9-17(10-8-16)23(27)30-4/h7-10,13,18,20-21,25H,5-6,11-12,14-15H2,1-4H3/t18-,20+/m1/s1
InChIKeyADTSTTASRGOCBZ-QUCCMNQESA-N
MW451.52 g/mol
LogP2.05
Rot. Bonds12

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

methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6668651) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6668651
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Namemethyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)N(C)CC(OC)OC)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C23H33NO8/c1-24(15-21(28-2)29-3)22(26)19-13-18(14-20(32-19)31-12-6-5-11-25)16-7-9-17(10-8-16)23(27)30-4/h7-10,13,18,20-21,25H,5-6,11-12,14-15H2,1-4H3/t18-,20+/m1/s1
InChIKeyADTSTTASRGOCBZ-QUCCMNQESA-N
XLogP2.05
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6668651) is methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(C(=O)N(C)CC(OC)OC)O[C@H](OCCCCO)C2)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is ADTSTTASRGOCBZ-QUCCMNQESA-N. The full InChI is InChI=1S/C23H33NO8/c1-24(15-21(28-2)29-3)22(26)19-13-18(14-20(32-19)31-12-6-5-11-25)16-7-9-17(10-8-16)23(27)30-4/h7-10,13,18,20-21,25H,5-6,11-12,14-15H2,1-4H3/t18-,20+/m1/s1.
What are the key properties of methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 451.52 g/mol, XLogP of 2.05, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6668651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).