(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

C16H22O4 — CID 59975412

IUPAC(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
SMILESCC1C2CCC3(CC2=C[C@H]2C(=O)O[C@H](C)[C@@H]12)OCCO3
InChIInChI=1S/C16H22O4/c1-9-12-3-4-16(18-5-6-19-16)8-11(12)7-13-14(9)10(2)20-15(13)17/h7,9-10,12-14H,3-6,8H2,1-2H3/t9?,10-,12?,13-,14-/m1/s1
InChIKeyOGGNMQSAKURMBY-VDGZTCLBSA-N
MW278.35 g/mol
LogP2.28
Rot. Bonds

About (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

(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 (PubChem CID 59975412) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59975412
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(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
SMILESCC1C2CCC3(CC2=C[C@H]2C(=O)O[C@H](C)[C@@H]12)OCCO3
InChIInChI=1S/C16H22O4/c1-9-12-3-4-16(18-5-6-19-16)8-11(12)7-13-14(9)10(2)20-15(13)17/h7,9-10,12-14H,3-6,8H2,1-2H3/t9?,10-,12?,13-,14-/m1/s1
InChIKeyOGGNMQSAKURMBY-VDGZTCLBSA-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 (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 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
(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
(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one
CID 15000000
3,3-Ethylenedioxy-4,7a,11bH--eudesm-5-en-6,13-olide
CID 45033615
(3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
CID 15283187
(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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C2CCC3(CC2=C[C@H]2C(=O)O[C@H](C)[C@@H]12)OCCO3.
What is the InChIKey of (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?
The InChIKey is OGGNMQSAKURMBY-VDGZTCLBSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-12-3-4-16(18-5-6-19-16)8-11(12)7-13-14(9)10(2)20-15(13)17/h7,9-10,12-14H,3-6,8H2,1-2H3/t9?,10-,12?,13-,14-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 59975412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).