2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol

C13H24O4S — CID 79912513

IUPAC2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
SMILESCOC(OC)C(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H24O4S/c1-15-12(16-2)11(14)10-3-6-17-13(9-10)4-7-18-8-5-13/h10-12,14H,3-9H2,1-2H3
InChIKeyXSBHIBZJRSUYTM-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.66
Rot. Bonds4

About 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol

2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol (PubChem CID 79912513) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol.

Molecular Properties

Compound Name2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
PubChem CID79912513
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
SMILESCOC(OC)C(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H24O4S/c1-15-12(16-2)11(14)10-3-6-17-13(9-10)4-7-18-8-5-13/h10-12,14H,3-9H2,1-2H3
InChIKeyXSBHIBZJRSUYTM-UHFFFAOYSA-N
XLogP1.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetate
CID 79913062
3-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol
CID 103027641
(1-ethylcyclopentyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115823537
2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 116719811
(3-methylcyclohexyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 79913976
(1R)-2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 113404900
3-(dimethylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-ol
CID 113291179
2-ethylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79921924
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-ol
CID 79912701
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79914536
(2-methylthiolan-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 105116903
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol
CID 103459513

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol?
The IUPAC name of 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol (CID 79912513) is 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol.
What is the SMILES notation for 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol?
The canonical SMILES for 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol is COC(OC)C(O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol?
The InChIKey is XSBHIBZJRSUYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-15-12(16-2)11(14)10-3-6-17-13(9-10)4-7-18-8-5-13/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol?
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol has a molecular weight of 276.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol is sourced from PubChem (CID 79912513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).