(3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

C12H20O4 — CID 59071285

IUPAC(3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H20O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8/h7-9H,6H2,1-5H3/t7-,8-,9-,12+/m1/s1
InChIKeyREPOEZRDMGWARY-HNBLOZHYSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds1

About (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 59071285) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID59071285
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H20O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8/h7-9H,6H2,1-5H3/t7-,8-,9-,12+/m1/s1
InChIKeyREPOEZRDMGWARY-HNBLOZHYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one with MolForge

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Related Compounds

(3aR,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 11356670
(3aR,6S,7R,7aR)-6-ethyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047980
(3aS,7aS)-7a-methoxy-3a-methyl-3,5,6,7-tetrahydrofuro[3,2-b]pyran-2-one
CID 101836849
2H-Furo[3,2-b]pyran-2-one, hexahydro-3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-, (3aalpha,5beta,6beta,7alpha,7aalpha)-
CID 593108
(3aR,7aR)-2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 57893228
(7aR)-2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 57940243
(3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047943
(3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59071258
(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59071264
(6S)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901822
(6S)-6-ethyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901847
(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one
CID 59901848

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (CID 59071285) is (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is REPOEZRDMGWARY-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8/h7-9H,6H2,1-5H3/t7-,8-,9-,12+/m1/s1.
What are the key properties of (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 228.29 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 59071285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).