(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one

C11H16O4 — CID 11310383

IUPAC(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one
SMILESC[C@H]1C[C@@H]2OCC(=O)[C@@H]2C2(C1)OCCO2
InChIInChI=1S/C11H16O4/c1-7-4-9-10(8(12)6-13-9)11(5-7)14-2-3-15-11/h7,9-10H,2-6H2,1H3/t7-,9-,10-/m0/s1
InChIKeyLQVSAMWWBSXDEP-HGNGGELXSA-N
MW212.24 g/mol
LogP0.74
Rot. Bonds

About (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one

(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one (PubChem CID 11310383) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one.

Molecular Properties

Compound Name(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one
PubChem CID11310383
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one
SMILESC[C@H]1C[C@@H]2OCC(=O)[C@@H]2C2(C1)OCCO2
InChIInChI=1S/C11H16O4/c1-7-4-9-10(8(12)6-13-9)11(5-7)14-2-3-15-11/h7,9-10H,2-6H2,1H3/t7-,9-,10-/m0/s1
InChIKeyLQVSAMWWBSXDEP-HGNGGELXSA-N
XLogP0.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one with MolForge

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Related Compounds

7,9-dimethyl-1,4-dioxaspiro[4.5]decane
CID 23529851
(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
CID 131162623
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
CID 559651
(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one
CID 53355432
6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one
CID 135212645
6,8,10-trimethyl-2-oxadispiro[2.0.54.33]dodecan-12-one
CID 73115481
(1'S,2'S,5'S)-1'-[2-(methoxymethoxy)ethyl]-2'-methylspiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]octane]-6'-one
CID 11471632
(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
CID 177426404
(5R,8R)-5,8-dimethyl-2-oxabicyclo[3.3.1]nonan-4-one
CID 162503885
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082
(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
CID 130879279
2-propyl-4,7-dioxaspiro[2.4]heptane
CID 134922933

Frequently Asked Questions

What is the IUPAC name of (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one?
The IUPAC name of (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one (CID 11310383) is (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one.
What is the SMILES notation for (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one?
The canonical SMILES for (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one is C[C@H]1C[C@@H]2OCC(=O)[C@@H]2C2(C1)OCCO2.
What is the InChIKey of (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one?
The InChIKey is LQVSAMWWBSXDEP-HGNGGELXSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-4-9-10(8(12)6-13-9)11(5-7)14-2-3-15-11/h7,9-10H,2-6H2,1H3/t7-,9-,10-/m0/s1.
What are the key properties of (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one?
(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one has a molecular weight of 212.24 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one is sourced from PubChem (CID 11310383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).