(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane

C18H24O3S — CID 10990834

IUPAC(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane
SMILESC[C@@]12OC[C@@H](C[C@H](C3(Sc4ccccc4)CCCCC3)O1)O2
InChIInChI=1S/C18H24O3S/c1-17-19-13-14(20-17)12-16(21-17)18(10-6-3-7-11-18)22-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3/t14-,16-,17+/m1/s1
InChIKeyZYGQLQMCBOPKCV-OIISXLGYSA-N
MW320.45 g/mol
LogP4.36
Rot. Bonds3

About (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane

(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane (PubChem CID 10990834) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane
PubChem CID10990834
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane
SMILESC[C@@]12OC[C@@H](C[C@H](C3(Sc4ccccc4)CCCCC3)O1)O2
InChIInChI=1S/C18H24O3S/c1-17-19-13-14(20-17)12-16(21-17)18(10-6-3-7-11-18)22-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3/t14-,16-,17+/m1/s1
InChIKeyZYGQLQMCBOPKCV-OIISXLGYSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane (CID 10990834) is (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane is C[C@@]12OC[C@@H](C[C@H](C3(Sc4ccccc4)CCCCC3)O1)O2.
What is the InChIKey of (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane?
The InChIKey is ZYGQLQMCBOPKCV-OIISXLGYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-17-19-13-14(20-17)12-16(21-17)18(10-6-3-7-11-18)22-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3/t14-,16-,17+/m1/s1.
What are the key properties of (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane?
(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane has a molecular weight of 320.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane is sourced from PubChem (CID 10990834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).