[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate

C21H37NO6 — CID 53381130

IUPAC[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
SMILESCCCCCC[C@H]1C(=O)O[C@H](C)[C@H](N)C(=O)O[C@@H](C)[C@@H]1OC(=O)CCC(C)C
InChIInChI=1S/C21H37NO6/c1-6-7-8-9-10-16-19(28-17(23)12-11-13(2)3)15(5)27-21(25)18(22)14(4)26-20(16)24/h13-16,18-19H,6-12,22H2,1-5H3/t14-,15+,16-,18+,19+/m1/s1
InChIKeySLJNRKSIWHDUJF-LHHMMCJZSA-N
MW399.53 g/mol
LogP3.13
Rot. Bonds9

About [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate

[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate (PubChem CID 53381130) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
PubChem CID53381130
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
SMILESCCCCCC[C@H]1C(=O)O[C@H](C)[C@H](N)C(=O)O[C@@H](C)[C@@H]1OC(=O)CCC(C)C
InChIInChI=1S/C21H37NO6/c1-6-7-8-9-10-16-19(28-17(23)12-11-13(2)3)15(5)27-21(25)18(22)14(4)26-20(16)24/h13-16,18-19H,6-12,22H2,1-5H3/t14-,15+,16-,18+,19+/m1/s1
InChIKeySLJNRKSIWHDUJF-LHHMMCJZSA-N
XLogP3.13
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate?
The IUPAC name of [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate (CID 53381130) is [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate.
What is the SMILES notation for [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate?
The canonical SMILES for [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate is CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](N)C(=O)O[C@@H](C)[C@@H]1OC(=O)CCC(C)C.
What is the InChIKey of [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate?
The InChIKey is SLJNRKSIWHDUJF-LHHMMCJZSA-N. The full InChI is InChI=1S/C21H37NO6/c1-6-7-8-9-10-16-19(28-17(23)12-11-13(2)3)15(5)27-21(25)18(22)14(4)26-20(16)24/h13-16,18-19H,6-12,22H2,1-5H3/t14-,15+,16-,18+,19+/m1/s1.
What are the key properties of [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate?
[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate has a molecular weight of 399.53 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate is sourced from PubChem (CID 53381130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).