3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C17H31NO3Si — CID 54138019

IUPAC3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCC(C)(C)[Si](C)(C)OCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C17H31NO3Si/c1-17(2,3)22(4,5)21-11-9-7-6-8-10-18-15(19)13-12-14(13)16(18)20/h19-20H,6-12H2,1-5H3
InChIKeyNZCFPAIMOXAEDX-UHFFFAOYSA-N
MW325.53 g/mol
LogP4.39
Rot. Bonds8

About 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 54138019) has the molecular formula C17H31NO3Si and a molecular weight of 325.53 g/mol. Its IUPAC name is 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID54138019
Molecular FormulaC17H31NO3Si
Molecular Weight325.53 g/mol
Exact Mass325.21
IUPAC Name3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCC(C)(C)[Si](C)(C)OCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C17H31NO3Si/c1-17(2,3)22(4,5)21-11-9-7-6-8-10-18-15(19)13-12-14(13)16(18)20/h19-20H,6-12H2,1-5H3
InChIKeyNZCFPAIMOXAEDX-UHFFFAOYSA-N
XLogP4.39
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7,7-Difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54434876
3-(6-Fluorohexyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54504455
3-Butyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53941778
3-Octan-2-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53991419
3-(2-Cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54004529
3-Octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54122678
7-(2,4-Dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal
CID 54126529
3-Heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54181825
3-Hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54207313
3-[2-(Cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54209033
3-Decyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54240222
3-(2-Ethylhexyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54368093

Frequently Asked Questions

What is the IUPAC name of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 54138019) is 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CC(C)(C)[Si](C)(C)OCCCCCCn1c(O)c2c(c1O)C2.
What is the InChIKey of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is NZCFPAIMOXAEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3Si/c1-17(2,3)22(4,5)21-11-9-7-6-8-10-18-15(19)13-12-14(13)16(18)20/h19-20H,6-12H2,1-5H3.
What are the key properties of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 325.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 54138019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).