(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

C17H22O5 — CID 59426492

IUPAC(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
SMILESCC(=O)[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C17H22O5/c1-9(18)14-12-3-4-17(20-5-6-21-17)8-11(12)7-13-15(14)10(2)22-16(13)19/h7,10,12-15H,3-6,8H2,1-2H3/t10-,12-,13-,14+,15-/m1/s1
InChIKeyUCDXLQANUZJIKZ-DVLUHMITSA-N
MW306.36 g/mol
LogP1.85
Rot. Bonds1

About (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

(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 (PubChem CID 59426492) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59426492
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(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
SMILESCC(=O)[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C17H22O5/c1-9(18)14-12-3-4-17(20-5-6-21-17)8-11(12)7-13-15(14)10(2)22-16(13)19/h7,10,12-15H,3-6,8H2,1-2H3/t10-,12-,13-,14+,15-/m1/s1
InChIKeyUCDXLQANUZJIKZ-DVLUHMITSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2CC3(CC[C@H]21)OCCO3.
What is the InChIKey of (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?
The InChIKey is UCDXLQANUZJIKZ-DVLUHMITSA-N. The full InChI is InChI=1S/C17H22O5/c1-9(18)14-12-3-4-17(20-5-6-21-17)8-11(12)7-13-15(14)10(2)22-16(13)19/h7,10,12-15H,3-6,8H2,1-2H3/t10-,12-,13-,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.36 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59426492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).