(1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane

C8H12O3S — CID 11564598

IUPAC(1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane
SMILESCC1(C)O[C@@H]2O[C@H]3CS[C@H]3[C@@H]2O1
InChIInChI=1S/C8H12O3S/c1-8(2)10-5-6-4(3-12-6)9-7(5)11-8/h4-7H,3H2,1-2H3/t4-,5-,6+,7-/m0/s1
InChIKeyKBPBNVWMLFGSDR-YTLHQDLWSA-N
MW188.25 g/mol
LogP0.98
Rot. Bonds

About (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane

(1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane (PubChem CID 11564598) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane.

Molecular Properties

Compound Name(1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane
PubChem CID11564598
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane
SMILESCC1(C)O[C@@H]2O[C@H]3CS[C@H]3[C@@H]2O1
InChIInChI=1S/C8H12O3S/c1-8(2)10-5-6-4(3-12-6)9-7(5)11-8/h4-7H,3H2,1-2H3/t4-,5-,6+,7-/m0/s1
InChIKeyKBPBNVWMLFGSDR-YTLHQDLWSA-N
XLogP0.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane with MolForge

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Related Compounds

(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(1S,2R,5R,7R)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane
CID 11672814
(1R,3S,4R,5R)-3,4-dimethoxy-2-oxa-6-thiabicyclo[3.2.0]heptane
CID 21589202
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 54158778
(3aS,4R)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68324296
(3aS)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68330368
(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70193180
(3aS,4R,6aR)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 71182251
(3aR,4R,6S,6aR)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 140373979
(4S)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 173938096
(3aR,4R,6aS)-4-(dimethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 10911487
(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11000063

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane?
The IUPAC name of (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane (CID 11564598) is (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane.
What is the SMILES notation for (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane?
The canonical SMILES for (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane is CC1(C)O[C@@H]2O[C@H]3CS[C@H]3[C@@H]2O1.
What is the InChIKey of (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane?
The InChIKey is KBPBNVWMLFGSDR-YTLHQDLWSA-N. The full InChI is InChI=1S/C8H12O3S/c1-8(2)10-5-6-4(3-12-6)9-7(5)11-8/h4-7H,3H2,1-2H3/t4-,5-,6+,7-/m0/s1.
What are the key properties of (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane?
(1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane has a molecular weight of 188.25 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7S)-9,9-dimethyl-6,8,10-trioxa-3-thiatricyclo[5.3.0.02,5]decane is sourced from PubChem (CID 11564598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).