methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate

C17H29NO8 — CID 122399886

IUPACmethyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate
SMILESCCCCC[C@H]1OC(C(=O)NOC)=C(C(=O)OC)[C@@H](O)[C@]1(C)OCOC
InChIInChI=1S/C17H29NO8/c1-6-7-8-9-11-17(2,25-10-22-3)14(19)12(16(21)23-4)13(26-11)15(20)18-24-5/h11,14,19H,6-10H2,1-5H3,(H,18,20)/t11-,14-,17-/m1/s1
InChIKeyUUFSFOYEMFPEDB-JDSLSITLSA-N
MW375.42 g/mol
LogP0.81
Rot. Bonds10

About methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate

methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate (PubChem CID 122399886) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate
PubChem CID122399886
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Namemethyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate
SMILESCCCCC[C@H]1OC(C(=O)NOC)=C(C(=O)OC)[C@@H](O)[C@]1(C)OCOC
InChIInChI=1S/C17H29NO8/c1-6-7-8-9-11-17(2,25-10-22-3)14(19)12(16(21)23-4)13(26-11)15(20)18-24-5/h11,14,19H,6-10H2,1-5H3,(H,18,20)/t11-,14-,17-/m1/s1
InChIKeyUUFSFOYEMFPEDB-JDSLSITLSA-N
XLogP0.81
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate (CID 122399886) is methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate is CCCCC[C@H]1OC(C(=O)NOC)=C(C(=O)OC)[C@@H](O)[C@]1(C)OCOC.
What is the InChIKey of methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
The InChIKey is UUFSFOYEMFPEDB-JDSLSITLSA-N. The full InChI is InChI=1S/C17H29NO8/c1-6-7-8-9-11-17(2,25-10-22-3)14(19)12(16(21)23-4)13(26-11)15(20)18-24-5/h11,14,19H,6-10H2,1-5H3,(H,18,20)/t11-,14-,17-/m1/s1.
What are the key properties of methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-4-hydroxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 122399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).