9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol

C23H42NO3+ — CID 160510363

IUPAC9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol
SMILESCC1OC2CCCCC23CCC[N+]1(O)C3.O[C@H]1CCCCC12CCCCC2
InChIInChI=1S/C12H22NO2.C11H20O/c1-10-13(14)8-4-7-12(9-13)6-3-2-5-11(12)15-10;12-10-6-2-5-9-11(10)7-3-1-4-8-11/h10-11,14H,2-9H2,1H3;10,12H,1-9H2/q+1;/t;10-/m.0/s1
InChIKeyYCTUSPAUJXMSRV-CICJTZRQSA-N
MW380.59 g/mol
LogP5.16
Rot. Bonds

About 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol

9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol (PubChem CID 160510363) has the molecular formula C23H42NO3+ and a molecular weight of 380.59 g/mol. Its IUPAC name is 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol
PubChem CID160510363
Molecular FormulaC23H42NO3+
Molecular Weight380.59 g/mol
Exact Mass380.32
IUPAC Name9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol
SMILESCC1OC2CCCCC23CCC[N+]1(O)C3.O[C@H]1CCCCC12CCCCC2
InChIInChI=1S/C12H22NO2.C11H20O/c1-10-13(14)8-4-7-12(9-13)6-3-2-5-11(12)15-10;12-10-6-2-5-9-11(10)7-3-1-4-8-11/h10-11,14H,2-9H2,1H3;10,12H,1-9H2/q+1;/t;10-/m.0/s1
InChIKeyYCTUSPAUJXMSRV-CICJTZRQSA-N
XLogP5.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

spiro[4.5]decan-4-ol;dihydrochloride
CID 141041320
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CID 82406501
2-oxaspiro[3.4]octan-5-ol
CID 178199967
2-azaspiro[3.5]nonan-5-ol
CID 167738706
(4S,5R,12R)-spiro[4.7]dodecane-4,12-diol
CID 11127251
(6R,11R)-2-methyl-2-azaspiro[5.5]undecan-11-ol
CID 10986949
(5R,11S)-spiro[5.5]undecane-5,11-diol
CID 10997722
2,2-dimethylcyclohexan-1-ol
CID 557637
(3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol
CID 10964782
(4S,5R,10R)-spiro[4.5]decane-4,10-diol
CID 14934378
(4S,5R)-spiro[4.5]decane-4,10-diol
CID 135069767
1-oxaspiro[5.5]undecan-11-ol
CID 69392634

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol?
The IUPAC name of 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol (CID 160510363) is 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol.
What is the SMILES notation for 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol?
The canonical SMILES for 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol is CC1OC2CCCCC23CCC[N+]1(O)C3.O[C@H]1CCCCC12CCCCC2.
What is the InChIKey of 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol?
The InChIKey is YCTUSPAUJXMSRV-CICJTZRQSA-N. The full InChI is InChI=1S/C12H22NO2.C11H20O/c1-10-13(14)8-4-7-12(9-13)6-3-2-5-11(12)15-10;12-10-6-2-5-9-11(10)7-3-1-4-8-11/h10-11,14H,2-9H2,1H3;10,12H,1-9H2/q+1;/t;10-/m.0/s1.
What are the key properties of 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol?
9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol has a molecular weight of 380.59 g/mol, XLogP of 5.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-8-methyl-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane;(5S)-spiro[5.5]undecan-5-ol is sourced from PubChem (CID 160510363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).