1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol

C15H26O3S — CID 105113937

IUPAC1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol
SMILESCC1(C(O)C2CCOC3(CCOCC3)C2)CCCS1
InChIInChI=1S/C15H26O3S/c1-14(4-2-10-19-14)13(16)12-3-7-18-15(11-12)5-8-17-9-6-15/h12-13,16H,2-11H2,1H3
InChIKeyIOABTKPRTIARMS-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.61
Rot. Bonds2

About 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol

1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol (PubChem CID 105113937) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol
PubChem CID105113937
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol
SMILESCC1(C(O)C2CCOC3(CCOCC3)C2)CCCS1
InChIInChI=1S/C15H26O3S/c1-14(4-2-10-19-14)13(16)12-3-7-18-15(11-12)5-8-17-9-6-15/h12-13,16H,2-11H2,1H3
InChIKeyIOABTKPRTIARMS-UHFFFAOYSA-N
XLogP2.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylthiolan-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 105116291
(2-methylthiolan-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 105116903
(2-methylthiolan-2-yl)-(oxan-4-yl)methanol
CID 105097535
1-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]cyclohexan-1-ol
CID 103451663
cyclopentyl(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79913146
(1-methylcyclohexyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 106830968
1,9-dioxaspiro[5.5]undecan-4-yl(thian-2-yl)methanol
CID 80622914
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105012176
2,6-dioxaspiro[4.5]decan-9-yl-(1-methoxycyclohexyl)methanol
CID 116753294
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine
CID 80627564
2-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanol
CID 79923333
(1-ethylcyclopentyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115823537

Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol?
The IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol (CID 105113937) is 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol is CC1(C(O)C2CCOC3(CCOCC3)C2)CCCS1.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol?
The InChIKey is IOABTKPRTIARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S/c1-14(4-2-10-19-14)13(16)12-3-7-18-15(11-12)5-8-17-9-6-15/h12-13,16H,2-11H2,1H3.
What are the key properties of 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol?
1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol has a molecular weight of 286.44 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecan-4-yl-(2-methylthiolan-2-yl)methanol is sourced from PubChem (CID 105113937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).