(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C13H24O5S — CID 10661331

IUPAC(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@@H]1O[C@@H](S(=O)C(C)(C)C)[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H24O5S/c1-7-9-10(18-13(5,6)17-9)8(14)11(16-7)19(15)12(2,3)4/h7-11,14H,1-6H3/t7-,8-,9+,10-,11-,19?/m0/s1
InChIKeyCPDZJERVPUUWJR-VGBBTVEZSA-N
MW292.40 g/mol
LogP1.16
Rot. Bonds1

About (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 10661331) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID10661331
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@@H]1O[C@@H](S(=O)C(C)(C)C)[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H24O5S/c1-7-9-10(18-13(5,6)17-9)8(14)11(16-7)19(15)12(2,3)4/h7-11,14H,1-6H3/t7-,8-,9+,10-,11-,19?/m0/s1
InChIKeyCPDZJERVPUUWJR-VGBBTVEZSA-N
XLogP1.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

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(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
CID 162419996
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-((2-methylallyl)sulfonyl)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 166449616
(3aR,4S,6S,7S,7aR)-4-(ethylsulfanyl)-2,2,6-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 14462556
(3aR,4S,6R,7S,7aS)-2,2,4-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 14728361
6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 18343714
actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
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(3aS,6R,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
CID 57687397
(3aR,4R,7S,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
CID 57687398
(3aS,4R,6R,7R,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 67062942

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 10661331) is (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is C[C@@H]1O[C@@H](S(=O)C(C)(C)C)[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is CPDZJERVPUUWJR-VGBBTVEZSA-N. The full InChI is InChI=1S/C13H24O5S/c1-7-9-10(18-13(5,6)17-9)8(14)11(16-7)19(15)12(2,3)4/h7-11,14H,1-6H3/t7-,8-,9+,10-,11-,19?/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 292.40 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 10661331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).