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

C17H24O4 — CID 10517763

IUPAC(3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
SMILESCC1=CCC2(OCCO2)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C17H24O4/c1-10-4-7-17(19-8-9-20-17)16(3)6-5-12-11(2)15(18)21-14(12)13(10)16/h4,11-14H,5-9H2,1-3H3/t11-,12-,13+,14-,16+/m0/s1
InChIKeyDECYLRUZDFNFHW-JHZZJYKESA-N
MW292.38 g/mol
LogP2.67
Rot. Bonds

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

(3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one (PubChem CID 10517763) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one.

Molecular Properties

Compound Name(3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
PubChem CID10517763
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
SMILESCC1=CCC2(OCCO2)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C17H24O4/c1-10-4-7-17(19-8-9-20-17)16(3)6-5-12-11(2)15(18)21-14(12)13(10)16/h4,11-14H,5-9H2,1-3H3/t11-,12-,13+,14-,16+/m0/s1
InChIKeyDECYLRUZDFNFHW-JHZZJYKESA-N
XLogP2.67
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 ≤ 52.67
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,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,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,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
The IUPAC name of (3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one (CID 10517763) is (3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one.
What is the SMILES notation for (3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
The canonical SMILES for (3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one is CC1=CCC2(OCCO2)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of (3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
The InChIKey is DECYLRUZDFNFHW-JHZZJYKESA-N. The full InChI is InChI=1S/C17H24O4/c1-10-4-7-17(19-8-9-20-17)16(3)6-5-12-11(2)15(18)21-14(12)13(10)16/h4,11-14H,5-9H2,1-3H3/t11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one?
(3'S,3'aS,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one has a molecular weight of 292.38 g/mol, XLogP of 2.67, 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,5'aR,9'aS,9'bS)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,6'-3a,4,5,7,9a,9b-hexahydro-3H-benzo[g][1]benzofuran]-2'-one is sourced from PubChem (CID 10517763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).