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

C11H18O4 — CID 59071258

IUPAC(3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C11H18O4/c1-5-7-6(2)8-9(10(12)13-7)15-11(3,4)14-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyMYWCCUBCNOAHDQ-RBXMUDONSA-N
MW214.26 g/mol
LogP1.48
Rot. Bonds1

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

(3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 59071258) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID59071258
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C11H18O4/c1-5-7-6(2)8-9(10(12)13-7)15-11(3,4)14-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyMYWCCUBCNOAHDQ-RBXMUDONSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[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
(5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 16120045
(5R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 134855131
Acetic acid, 2-(2,2-dimethyl-7-oxoperhydro[1,3]dioxolo[4,5-c]pyran-4-yl)-, ethyl ester
CID 536127
(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,7R,7aR)-6-ethyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59071285
(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,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (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) is (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is CC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is MYWCCUBCNOAHDQ-RBXMUDONSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7-6(2)8-9(10(12)13-7)15-11(3,4)14-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 214.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7S,7aR)-6-ethyl-2,2,7-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 59071258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).