(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one

C16H22O4 — CID 59975408

IUPAC(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one
SMILESC[C@H]1[C@H]2[C@H](C)OC(=O)[C@H]2C=C2CCC3(C[C@@H]21)OCCO3
InChIInChI=1S/C16H22O4/c1-9-13-8-16(18-5-6-19-16)4-3-11(13)7-12-14(9)10(2)20-15(12)17/h7,9-10,12-14H,3-6,8H2,1-2H3/t9-,10+,12+,13-,14+/m1/s1
InChIKeyKWNJVDSBUSDHFJ-AMUSXGDXSA-N
MW278.35 g/mol
LogP2.28
Rot. Bonds

About (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one

(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one (PubChem CID 59975408) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one.

Molecular Properties

Compound Name(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one
PubChem CID59975408
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one
SMILESC[C@H]1[C@H]2[C@H](C)OC(=O)[C@H]2C=C2CCC3(C[C@@H]21)OCCO3
InChIInChI=1S/C16H22O4/c1-9-13-8-16(18-5-6-19-16)4-3-11(13)7-12-14(9)10(2)20-15(12)17/h7,9-10,12-14H,3-6,8H2,1-2H3/t9-,10+,12+,13-,14+/m1/s1
InChIKeyKWNJVDSBUSDHFJ-AMUSXGDXSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one with MolForge

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Related Compounds

(3'aR,10'aS)-spiro[1,3-dioxolane-2,8'-3a,4,5,7,9,10-hexahydro-1H-benzo[d][1]benzofuran]-2'-one
CID 380824
(1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 59975396
Tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate
CID 134954880
(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 154720439
(3'aR,9'aS)-1'-(fluoromethyl)-3'a-methylspiro[1,3-dioxolane-2,6'-5,7,8,8a,9,9a-hexahydro-1H-benzo[f][2]benzofuran]-3'-one
CID 143261766
spiro[1,3-dioxolane-2,8'-3a,4,5,7,9,10-hexahydro-1H-benzo[d][1]benzofuran]-2'-one
CID 495704
methyl (9'Z)-3'-ethyl-9'-ethylidenespiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21592646
3,3-Ethylenedioxy-4,7a,11bH--eudesm-5-en-6,13-olide
CID 45033615
(1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
CID 59426481
(1'R,3'aR,8'aS,9'S,9'aS)-9'-acetyl-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59426492
(1'R,3'aR,9'aS)-1',9'-dimethylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59975412
(1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 59975413

Frequently Asked Questions

What is the IUPAC name of (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one?
The IUPAC name of (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one (CID 59975408) is (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one.
What is the SMILES notation for (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one?
The canonical SMILES for (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one is C[C@H]1[C@H]2[C@H](C)OC(=O)[C@H]2C=C2CCC3(C[C@@H]21)OCCO3.
What is the InChIKey of (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one?
The InChIKey is KWNJVDSBUSDHFJ-AMUSXGDXSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-13-8-16(18-5-6-19-16)4-3-11(13)7-12-14(9)10(2)20-15(12)17/h7,9-10,12-14H,3-6,8H2,1-2H3/t9-,10+,12+,13-,14+/m1/s1.
What are the key properties of (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one?
(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one has a molecular weight of 278.35 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one is sourced from PubChem (CID 59975408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).