(1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one

C18H30O3S — CID 102573450

IUPAC(1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one
SMILESCC(C)CSC[C@H]1CCCC[C@@H]2C[C@H]3C(=O)OC(C)(C)O[C@@]123
InChIInChI=1S/C18H30O3S/c1-12(2)10-22-11-14-8-6-5-7-13-9-15-16(19)20-17(3,4)21-18(13,14)15/h12-15H,5-11H2,1-4H3/t13-,14-,15+,18-/m1/s1
InChIKeyKINKFACIYYJCGF-ZXFNITATSA-N
MW326.50 g/mol
LogP4.25
Rot. Bonds4

About (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one

(1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one (PubChem CID 102573450) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one.

Molecular Properties

Compound Name(1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one
PubChem CID102573450
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name(1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one
SMILESCC(C)CSC[C@H]1CCCC[C@@H]2C[C@H]3C(=O)OC(C)(C)O[C@@]123
InChIInChI=1S/C18H30O3S/c1-12(2)10-22-11-14-8-6-5-7-13-9-15-16(19)20-17(3,4)21-18(13,14)15/h12-15H,5-11H2,1-4H3/t13-,14-,15+,18-/m1/s1
InChIKeyKINKFACIYYJCGF-ZXFNITATSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
The IUPAC name of (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one (CID 102573450) is (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one.
What is the SMILES notation for (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
The canonical SMILES for (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one is CC(C)CSC[C@H]1CCCC[C@@H]2C[C@H]3C(=O)OC(C)(C)O[C@@]123.
What is the InChIKey of (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
The InChIKey is KINKFACIYYJCGF-ZXFNITATSA-N. The full InChI is InChI=1S/C18H30O3S/c1-12(2)10-22-11-14-8-6-5-7-13-9-15-16(19)20-17(3,4)21-18(13,14)15/h12-15H,5-11H2,1-4H3/t13-,14-,15+,18-/m1/s1.
What are the key properties of (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
(1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one has a molecular weight of 326.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R,13S)-3,3-dimethyl-13-(2-methylpropylsulfanylmethyl)-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one is sourced from PubChem (CID 102573450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).