CID 158702371

C17H31BNaO7 — CID 158702371

IUPAC—
SMILESCO.O=C1CCC2(CC1)OCCO2.OC1CCC2(CC1)OCCO2.[B].[H-].[Na+]
InChIInChI=1S/C8H14O3.C8H12O3.CH4O.B.Na.H/c2*9-7-1-3-8(4-2-7)10-5-6-11-8;1-2;;;/h7,9H,1-6H2;1-6H2;2H,1H3;;;/q;;;;+1;-1
InChIKeyHBIYELOWVLUDAL-UHFFFAOYSA-N
MW381.23 g/mol
LogP-2.12
Rot. Bonds

About CID 158702371

CID 158702371 (PubChem CID 158702371) has the molecular formula C17H31BNaO7 and a molecular weight of 381.23 g/mol.

Molecular Properties

Compound NameCID 158702371
PubChem CID158702371
Molecular FormulaC17H31BNaO7
Molecular Weight381.23 g/mol
Exact Mass381.21
IUPAC Name—
SMILESCO.O=C1CCC2(CC1)OCCO2.OC1CCC2(CC1)OCCO2.[B].[H-].[Na+]
InChIInChI=1S/C8H14O3.C8H12O3.CH4O.B.Na.H/c2*9-7-1-3-8(4-2-7)10-5-6-11-8;1-2;;;/h7,9H,1-6H2;1-6H2;2H,1H3;;;/q;;;;+1;-1
InChIKeyHBIYELOWVLUDAL-UHFFFAOYSA-N
XLogP-2.12
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioxaspiro[4.5]decan-8-one
CID 567415
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
CID 159910413
tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one
CID 158508084
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
1,4-dioxaspiro[4.5]decan-8-ol;methane;bis(4-methoxycyclohexan-1-ol);4-methoxycyclohexan-1-one;bis((4-methoxycyclohexyl) 4-nitrobenzenesulfonate);8-methoxy-1,4-dioxaspiro[4.5]decane
CID 160846379
4-(cyclopropylmethoxy)cyclohexan-1-one;8-(cyclopropylmethoxy)-1,4-dioxaspiro[4.5]decane
CID 158473568
3-hydroxy-1-oxaspiro[4.5]decan-8-one
CID 59200776
magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride
CID 167612683
8-cyclobutylidene-1,4-dioxaspiro[4.5]decane
CID 118423720
1,4-dioxa-10-azaspiro[4.6]undecan-8-one
CID 142430356
3-methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 23170968
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040

Frequently Asked Questions

What is the IUPAC name of CID 158702371?
The IUPAC name of CID 158702371 (CID 158702371) is not available.
What is the SMILES notation for CID 158702371?
The canonical SMILES for CID 158702371 is CO.O=C1CCC2(CC1)OCCO2.OC1CCC2(CC1)OCCO2.[B].[H-].[Na+].
What is the InChIKey of CID 158702371?
The InChIKey is HBIYELOWVLUDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C8H12O3.CH4O.B.Na.H/c2*9-7-1-3-8(4-2-7)10-5-6-11-8;1-2;;;/h7,9H,1-6H2;1-6H2;2H,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 158702371?
CID 158702371 has a molecular weight of 381.23 g/mol, XLogP of -2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158702371 is sourced from PubChem (CID 158702371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).