(3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

C14H24O5S2 — CID 134936371

IUPAC(3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2C1(O)C1(C)SCCCS1
InChIInChI=1S/C14H24O5S2/c1-12(2)18-9-8-17-11(16-4)14(15,10(9)19-12)13(3)20-6-5-7-21-13/h9-11,15H,5-8H2,1-4H3/t9-,10-,11-,14?/m1/s1
InChIKeyAEMCQYGCDKKNTG-POGOCJABSA-N
MW336.48 g/mol
LogP1.83
Rot. Bonds2

About (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 134936371) has the molecular formula C14H24O5S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID134936371
Molecular FormulaC14H24O5S2
Molecular Weight336.48 g/mol
Exact Mass336.11
IUPAC Name(3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2C1(O)C1(C)SCCCS1
InChIInChI=1S/C14H24O5S2/c1-12(2)18-9-8-17-11(16-4)14(15,10(9)19-12)13(3)20-6-5-7-21-13/h9-11,15H,5-8H2,1-4H3/t9-,10-,11-,14?/m1/s1
InChIKeyAEMCQYGCDKKNTG-POGOCJABSA-N
XLogP1.83
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
CID 134985915
(2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol
CID 163425940
(3aR,6R,7R,7aS)-7a-(1,3-dithian-2-yl)-6-methoxy-2,2-dimethyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 21627883

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 134936371) is (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is CO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2C1(O)C1(C)SCCCS1.
What is the InChIKey of (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is AEMCQYGCDKKNTG-POGOCJABSA-N. The full InChI is InChI=1S/C14H24O5S2/c1-12(2)18-9-8-17-11(16-4)14(15,10(9)19-12)13(3)20-6-5-7-21-13/h9-11,15H,5-8H2,1-4H3/t9-,10-,11-,14?/m1/s1.
What are the key properties of (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 336.48 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 134936371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).