5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane

C13H22O5S3 — CID 134870815

IUPAC5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1CSC(SC)(SC)O1
InChIInChI=1S/C13H22O5S3/c1-12(2)17-10-9(14-3)8(15-11(10)18-12)7-6-21-13(16-7,19-4)20-5/h7-11H,6H2,1-5H3/t7?,8-,9+,10-,11-/m1/s1
InChIKeyRPOZZSRJHQZNLF-OXKBGPBOSA-N
MW354.52 g/mol
LogP2.35
Rot. Bonds4

About 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane

5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane (PubChem CID 134870815) has the molecular formula C13H22O5S3 and a molecular weight of 354.52 g/mol. Its IUPAC name is 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane.

Molecular Properties

Compound Name5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane
PubChem CID134870815
Molecular FormulaC13H22O5S3
Molecular Weight354.52 g/mol
Exact Mass354.06
IUPAC Name5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1CSC(SC)(SC)O1
InChIInChI=1S/C13H22O5S3/c1-12(2)17-10-9(14-3)8(15-11(10)18-12)7-6-21-13(16-7,19-4)20-5/h7-11H,6H2,1-5H3/t7?,8-,9+,10-,11-/m1/s1
InChIKeyRPOZZSRJHQZNLF-OXKBGPBOSA-N
XLogP2.35
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] propane-1-sulfinate
CID 382424
O-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate
CID 349858
O-((3aR,5R,6S,6aR)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl) S-methyl carbonodithioate
CID 11089426
CID 12688239
CID 12688239
[2,2-Dimethyl-5-(2-oxo-1,3-oxathiolan-5-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 302254
3-S-Acetyl-1,2:5,6-di-O-isopropylidene-3-thioalphad-allofuranose
CID 6420437
(3aS,4R,6aR)-4-((4R)-2,2-dimethyl[1,3]dioxolan-4-yl)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole
CID 10989032
(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747726
(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747877
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
CID 349857
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-ethanesulfinate
CID 10337089
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-ethanesulfinate
CID 10382382

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane?
The IUPAC name of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane (CID 134870815) is 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane.
What is the SMILES notation for 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane?
The canonical SMILES for 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1CSC(SC)(SC)O1.
What is the InChIKey of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane?
The InChIKey is RPOZZSRJHQZNLF-OXKBGPBOSA-N. The full InChI is InChI=1S/C13H22O5S3/c1-12(2)17-10-9(14-3)8(15-11(10)18-12)7-6-21-13(16-7,19-4)20-5/h7-11H,6H2,1-5H3/t7?,8-,9+,10-,11-/m1/s1.
What are the key properties of 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane?
5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane has a molecular weight of 354.52 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane is sourced from PubChem (CID 134870815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).