(3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one

C17H24O4 — CID 171977726

IUPAC(3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CCC2(C)CCC12OCCO2
InChIInChI=1S/C17H24O4/c1-10-12-4-5-16(3)6-7-17(19-8-9-20-17)11(2)13(16)14(12)21-15(10)18/h10,12,14H,4-9H2,1-3H3/t10-,12-,14+,16?/m0/s1
InChIKeyZJRHMVGVVISALW-SQWAACOLSA-N
MW292.38 g/mol
LogP2.82
Rot. Bonds

About (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one

(3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one (PubChem CID 171977726) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one.

Molecular Properties

Compound Name(3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
PubChem CID171977726
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CCC2(C)CCC12OCCO2
InChIInChI=1S/C17H24O4/c1-10-12-4-5-16(3)6-7-17(19-8-9-20-17)11(2)13(16)14(12)21-15(10)18/h10,12,14H,4-9H2,1-3H3/t10-,12-,14+,16?/m0/s1
InChIKeyZJRHMVGVVISALW-SQWAACOLSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
The IUPAC name of (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one (CID 171977726) is (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one.
What is the SMILES notation for (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
The canonical SMILES for (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one is CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CCC2(C)CCC12OCCO2.
What is the InChIKey of (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
The InChIKey is ZJRHMVGVVISALW-SQWAACOLSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-12-4-5-16(3)6-7-17(19-8-9-20-17)11(2)13(16)14(12)21-15(10)18/h10,12,14H,4-9H2,1-3H3/t10-,12-,14+,16?/m0/s1.
What are the key properties of (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
(3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one has a molecular weight of 292.38 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aS,9'bR)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one is sourced from PubChem (CID 171977726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).