(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one

C13H20O5 — CID 59901848

IUPAC(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2C(=O)OC12CCCC2
InChIInChI=1S/C13H20O5/c1-12(2)16-8-9(17-12)11(14)18-13(10(8)15-3)6-4-5-7-13/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyADVXFROWCDBDHX-IVZWLZJFSA-N
MW256.30 g/mol
LogP1.39
Rot. Bonds1

About (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one

(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one (PubChem CID 59901848) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one
PubChem CID59901848
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2C(=O)OC12CCCC2
InChIInChI=1S/C13H20O5/c1-12(2)16-8-9(17-12)11(14)18-13(10(8)15-3)6-4-5-7-13/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyADVXFROWCDBDHX-IVZWLZJFSA-N
XLogP1.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-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
8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 85207082
(3aS,7aS)-7a-methoxy-3a-methyl-3,5,6,7-tetrahydrofuro[3,2-b]pyran-2-one
CID 101836849
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
8-O-ethyl 9-O-methyl (1R,2R,8R,9S)-1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 155932024
(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)-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

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one?
The IUPAC name of (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) is (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one.
What is the SMILES notation for (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one?
The canonical SMILES for (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2C(=O)OC12CCCC2.
What is the InChIKey of (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one?
The InChIKey is ADVXFROWCDBDHX-IVZWLZJFSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2)16-8-9(17-12)11(14)18-13(10(8)15-3)6-4-5-7-13/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one?
(3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one has a molecular weight of 256.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aR)-7-methoxy-2,2-dimethylspiro[7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,1'-cyclopentane]-4-one is sourced from PubChem (CID 59901848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).