(3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C12H21NO4S — CID 10492655

IUPAC(3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CN3CCSCC3)[C@H](O)[C@H]2O1
InChIInChI=1S/C12H21NO4S/c1-12(2)16-10-9(14)8(15-11(10)17-12)7-13-3-5-18-6-4-13/h8-11,14H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyFXIHNZPMAOIEBR-LMLFDSFASA-N
MW275.37 g/mol
LogP0.27
Rot. Bonds2

About (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10492655) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10492655
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CN3CCSCC3)[C@H](O)[C@H]2O1
InChIInChI=1S/C12H21NO4S/c1-12(2)16-10-9(14)8(15-11(10)17-12)7-13-3-5-18-6-4-13/h8-11,14H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyFXIHNZPMAOIEBR-LMLFDSFASA-N
XLogP0.27
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

2,2-dimethyl-5-(morpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 53397847
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 53397795
(3aR,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 159327740
ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate
CID 93003113
(3aR,5S,6R,6aR)-2,2-dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124541917
1-[[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-ol
CID 11472466
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801
2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10492655) is (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](CN3CCSCC3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is FXIHNZPMAOIEBR-LMLFDSFASA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2)16-10-9(14)8(15-11(10)17-12)7-13-3-5-18-6-4-13/h8-11,14H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 275.37 g/mol, XLogP of 0.27, 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)-2,2-dimethyl-5-(thiomorpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10492655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).