(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

C16H21FO4 — CID 143261766

IUPAC(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
SMILESC[C@@]12C=C3CC4(CCC3C[C@@H]1C(CF)OC2=O)OCCO4
InChIInChI=1S/C16H21FO4/c1-15-7-11-8-16(19-4-5-20-16)3-2-10(11)6-12(15)13(9-17)21-14(15)18/h7,10,12-13H,2-6,8-9H2,1H3/t10?,12-,13?,15-/m1/s1
InChIKeyXUBMCASFEHGITI-IVYIRIEZSA-N
MW296.34 g/mol
LogP2.38
Rot. Bonds1

About (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

(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 (PubChem CID 143261766) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143261766
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name(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
SMILESC[C@@]12C=C3CC4(CCC3C[C@@H]1C(CF)OC2=O)OCCO4
InChIInChI=1S/C16H21FO4/c1-15-7-11-8-16(19-4-5-20-16)3-2-10(11)6-12(15)13(9-17)21-14(15)18/h7,10,12-13H,2-6,8-9H2,1H3/t10?,12-,13?,15-/m1/s1
InChIKeyXUBMCASFEHGITI-IVYIRIEZSA-N
XLogP2.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(3'aS)-11'b-fluoro-3'a,6'-dimethylspiro[1,3-dioxolane-2,8'-2,4,7,9,10,10a,11,11a-octahydro-1H-cyclopenta[a]anthracene]-3'-one
CID 18635393
(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
(4R,4aR,6R)-4-methyl-6-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carbaldehyde
CID 134889095
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
(3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
CID 54294064
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C=C3CC4(CCC3C[C@@H]1C(CF)OC2=O)OCCO4.
What is the InChIKey of (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?
The InChIKey is XUBMCASFEHGITI-IVYIRIEZSA-N. The full InChI is InChI=1S/C16H21FO4/c1-15-7-11-8-16(19-4-5-20-16)3-2-10(11)6-12(15)13(9-17)21-14(15)18/h7,10,12-13H,2-6,8-9H2,1H3/t10?,12-,13?,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 296.34 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143261766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).