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

C11H20O4S — CID 10682025

IUPAC(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H20O4S/c1-5-16-10-9-8(7(12)6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9+,10-/m0/s1
InChIKeyMFKXLPULGXBOJW-OEZYJKACSA-N
MW248.34 g/mol
LogP1.37
Rot. Bonds2

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

(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 10682025) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID10682025
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H20O4S/c1-5-16-10-9-8(7(12)6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9+,10-/m0/s1
InChIKeyMFKXLPULGXBOJW-OEZYJKACSA-N
XLogP1.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 10682025) is (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-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,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CCS[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is MFKXLPULGXBOJW-OEZYJKACSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-16-10-9-8(7(12)6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9+,10-/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 248.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 10682025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).