(3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C13H22O4S2 — CID 10892146

IUPAC(3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC[C@H](C1SCCCS1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H22O4S2/c1-7(12-18-5-4-6-19-12)9-8(14)10-11(15-9)17-13(2,3)16-10/h7-12,14H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyJWRBADOLXDCLFG-FBDQPXRJSA-N
MW306.45 g/mol
LogP2.06
Rot. Bonds2

About (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10892146) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10892146
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Name(3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC[C@H](C1SCCCS1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H22O4S2/c1-7(12-18-5-4-6-19-12)9-8(14)10-11(15-9)17-13(2,3)16-10/h7-12,14H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyJWRBADOLXDCLFG-FBDQPXRJSA-N
XLogP2.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10892146) is (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is C[C@H](C1SCCCS1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is JWRBADOLXDCLFG-FBDQPXRJSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-7(12-18-5-4-6-19-12)9-8(14)10-11(15-9)17-13(2,3)16-10/h7-12,14H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 306.45 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10892146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).