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

C9H16O5S — CID 134931453

IUPAC(3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](S)CO)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H16O5S/c1-9(2)13-7-5(11)6(4(15)3-10)12-8(7)14-9/h4-8,10-11,15H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyBPNZIVGVDSTTDT-OZRXBMAMSA-N
MW236.29 g/mol
LogP-0.49
Rot. Bonds2

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

(3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 134931453) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID134931453
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name(3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](S)CO)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H16O5S/c1-9(2)13-7-5(11)6(4(15)3-10)12-8(7)14-9/h4-8,10-11,15H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyBPNZIVGVDSTTDT-OZRXBMAMSA-N
XLogP-0.49
TPSA68.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

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CID 7067560
alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-
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Seprilose
CID 60818
1,2,5,6-Di-O-isopropylidene-alpha-D-allofuranose
CID 2724706
(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11806201
1,2-O-Isopropylidene-alpha-D-glucofuranose
CID 87704
Diacetone glucose
CID 219661
Glucofuranose, 1,2-O-isopropylidene-, alpha-D-
CID 219905
1,2:5,6-Bis-O-(1-methylethylidene)-alpha-D-allofuranose
CID 7157054
1,2-O-Isopropylidene-a-d-glucofuranose
CID 2723655
alpha-L-Sorbofuranose, 2,3-O-(1-methylethylidene)-
CID 87233
alpha-D-Gulofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-
CID 11425442

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 134931453) is (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H]([C@H](S)CO)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is BPNZIVGVDSTTDT-OZRXBMAMSA-N. The full InChI is InChI=1S/C9H16O5S/c1-9(2)13-7-5(11)6(4(15)3-10)12-8(7)14-9/h4-8,10-11,15H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 236.29 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 134931453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).