1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]

C17H23BN2O2 — CID 156713716

IUPAC1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
SMILESCCC1(CC)CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C17H23BN2O2/c1-3-16(4-2)6-8-17(9-7-16)14-12-5-10-19-15(12)20-11-13(14)18(21)22-17/h5,10-11,21H,3-4,6-9H2,1-2H3,(H,19,20)
InChIKeyCUMJDSKDCSATIP-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.86
Rot. Bonds2

About 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]

1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane] (PubChem CID 156713716) has the molecular formula C17H23BN2O2 and a molecular weight of 298.19 g/mol. Its IUPAC name is 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane].

Molecular Properties

Compound Name1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
PubChem CID156713716
Molecular FormulaC17H23BN2O2
Molecular Weight298.19 g/mol
Exact Mass298.19
IUPAC Name1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
SMILESCCC1(CC)CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C17H23BN2O2/c1-3-16(4-2)6-8-17(9-7-16)14-12-5-10-19-15(12)20-11-13(14)18(21)22-17/h5,10-11,21H,3-4,6-9H2,1-2H3,(H,19,20)
InChIKeyCUMJDSKDCSATIP-UHFFFAOYSA-N
XLogP2.86
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane] with MolForge

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Related Compounds

5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713660
5-hydroxy-3',3'-dipropylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,1'-cyclobutane]
CID 156713607
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759
N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine
CID 156713806
CID 156713812
CID 156713812
CID 156713665
CID 156713665
5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713799
1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713701
CID 156713725
CID 156713725
CID 156713575
CID 156713575
CID 156713720
CID 156713720
CID 156713645
CID 156713645

Frequently Asked Questions

What is the IUPAC name of 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]?
The IUPAC name of 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane] (CID 156713716) is 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane].
What is the SMILES notation for 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]?
The canonical SMILES for 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane] is CCC1(CC)CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12.
What is the InChIKey of 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]?
The InChIKey is CUMJDSKDCSATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2/c1-3-16(4-2)6-8-17(9-7-16)14-12-5-10-19-15(12)20-11-13(14)18(21)22-17/h5,10-11,21H,3-4,6-9H2,1-2H3,(H,19,20).
What are the key properties of 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]?
1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane] has a molecular weight of 298.19 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane] is sourced from PubChem (CID 156713716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).