1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid

C17H28N4O6 — CID 166599470

IUPAC1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)CCCn3cncn3)CC2)[C@H]1O.O=CO
InChIInChI=1S/C16H26N4O4.CH2O2/c1-15(23)6-10-24-16(14(15)22)4-8-19(9-5-16)13(21)3-2-7-20-12-17-11-18-20;2-1-3/h11-12,14,22-23H,2-10H2,1H3;1H,(H,2,3)/t14-,15+;/m0./s1
InChIKeyLYLPSVFWKQXZLB-LDXVYITESA-N
MW384.43 g/mol
LogP-0.35
Rot. Bonds4

About 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid

1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid (PubChem CID 166599470) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid.

Molecular Properties

Compound Name1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid
PubChem CID166599470
Molecular FormulaC17H28N4O6
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Name1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)CCCn3cncn3)CC2)[C@H]1O.O=CO
InChIInChI=1S/C16H26N4O4.CH2O2/c1-15(23)6-10-24-16(14(15)22)4-8-19(9-5-16)13(21)3-2-7-20-12-17-11-18-20;2-1-3/h11-12,14,22-23H,2-10H2,1H3;1H,(H,2,3)/t14-,15+;/m0./s1
InChIKeyLYLPSVFWKQXZLB-LDXVYITESA-N
XLogP-0.35
TPSA138.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 78081907
formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166597986
1-[4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]piperidin-1-yl]butan-1-one
CID 135101382
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 135112142
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 135104074
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155991801
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-imidazol-1-ylbutan-1-one
CID 110159573

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid?
The IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid (CID 166599470) is 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid.
What is the SMILES notation for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid?
The canonical SMILES for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid is C[C@@]1(O)CCOC2(CCN(C(=O)CCCn3cncn3)CC2)[C@H]1O.O=CO.
What is the InChIKey of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid?
The InChIKey is LYLPSVFWKQXZLB-LDXVYITESA-N. The full InChI is InChI=1S/C16H26N4O4.CH2O2/c1-15(23)6-10-24-16(14(15)22)4-8-19(9-5-16)13(21)3-2-7-20-12-17-11-18-20;2-1-3/h11-12,14,22-23H,2-10H2,1H3;1H,(H,2,3)/t14-,15+;/m0./s1.
What are the key properties of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid?
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid has a molecular weight of 384.43 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid is sourced from PubChem (CID 166599470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).