(3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

C12H20O4S — CID 10934228

IUPAC(3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1(C)O[C@H]2[C@H](SC(C)(C)C)OCC(=O)[C@@H]2O1
InChIInChI=1S/C12H20O4S/c1-11(2,3)17-10-9-8(7(13)6-14-10)15-12(4,5)16-9/h8-10H,6H2,1-5H3/t8-,9+,10-/m0/s1
InChIKeyOGROTSSVDRRDCL-AEJSXWLSSA-N
MW260.35 g/mol
LogP1.96
Rot. Bonds1

About (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

(3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (PubChem CID 10934228) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
PubChem CID10934228
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1(C)O[C@H]2[C@H](SC(C)(C)C)OCC(=O)[C@@H]2O1
InChIInChI=1S/C12H20O4S/c1-11(2,3)17-10-9-8(7(13)6-14-10)15-12(4,5)16-9/h8-10H,6H2,1-5H3/t8-,9+,10-/m0/s1
InChIKeyOGROTSSVDRRDCL-AEJSXWLSSA-N
XLogP1.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one with MolForge

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Related Compounds

methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate
CID 162409782
diethyl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11099617
diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11110371

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The IUPAC name of (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (CID 10934228) is (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.
What is the SMILES notation for (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The canonical SMILES for (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is CC1(C)O[C@H]2[C@H](SC(C)(C)C)OCC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The InChIKey is OGROTSSVDRRDCL-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20O4S/c1-11(2,3)17-10-9-8(7(13)6-14-10)15-12(4,5)16-9/h8-10H,6H2,1-5H3/t8-,9+,10-/m0/s1.
What are the key properties of (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
(3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one has a molecular weight of 260.35 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is sourced from PubChem (CID 10934228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).