1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol

C17H24O3S — CID 103459513

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol
SMILESOC(c1ccccc1)C(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24O3S/c18-15(13-4-2-1-3-5-13)16(19)14-6-9-20-17(12-14)7-10-21-11-8-17/h1-5,14-16,18-19H,6-12H2
InChIKeyIXVRTBPFLLSKGK-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.77
Rot. Bonds3

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

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol (PubChem CID 103459513) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol
PubChem CID103459513
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol
SMILESOC(c1ccccc1)C(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24O3S/c18-15(13-4-2-1-3-5-13)16(19)14-6-9-20-17(12-14)7-10-21-11-8-17/h1-5,14-16,18-19H,6-12H2
InChIKeyIXVRTBPFLLSKGK-UHFFFAOYSA-N
XLogP2.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1-phenylpropan-1-ol
CID 104846100
1-(6-oxaspiro[4.5]decan-9-yl)-2-phenylethane-1,2-diol
CID 103459515
1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol
CID 105116776
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-3-yl)methanol
CID 79900947
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylethanol
CID 79913679
(2-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 114554117
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-phenylpropan-1-ol
CID 79913037
(1R)-2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 113404900
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 104800791
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one
CID 115788081

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol (CID 103459513) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol is OC(c1ccccc1)C(O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol?
The InChIKey is IXVRTBPFLLSKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c18-15(13-4-2-1-3-5-13)16(19)14-6-9-20-17(12-14)7-10-21-11-8-17/h1-5,14-16,18-19H,6-12H2.
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol has a molecular weight of 308.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol is sourced from PubChem (CID 103459513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).