4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one

C25H30O5 — CID 162887523

IUPAC4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one
SMILESCc1ccc2c(c1)OC1OC3(CCC21O)C(=O)OC1CC2(C)CCCC(C)C2=CC13
InChIInChI=1S/C25H30O5/c1-14-6-7-16-19(11-14)29-22-24(16,27)9-10-25(30-22)18-12-17-15(2)5-4-8-23(17,3)13-20(18)28-21(25)26/h6-7,11-12,15,18,20,22,27H,4-5,8-10,13H2,1-3H3
InChIKeyKXDGWHCMPZXYPU-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.15
Rot. Bonds

About 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one

4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one (PubChem CID 162887523) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one.

Molecular Properties

Compound Name4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one
PubChem CID162887523
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one
SMILESCc1ccc2c(c1)OC1OC3(CCC21O)C(=O)OC1CC2(C)CCCC(C)C2=CC13
InChIInChI=1S/C25H30O5/c1-14-6-7-16-19(11-14)29-22-24(16,27)9-10-25(30-22)18-12-17-15(2)5-4-8-23(17,3)13-20(18)28-21(25)26/h6-7,11-12,15,18,20,22,27H,4-5,8-10,13H2,1-3H3
InChIKeyKXDGWHCMPZXYPU-UHFFFAOYSA-N
XLogP4.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one?
The IUPAC name of 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one (CID 162887523) is 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one.
What is the SMILES notation for 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one?
The canonical SMILES for 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one is Cc1ccc2c(c1)OC1OC3(CCC21O)C(=O)OC1CC2(C)CCCC(C)C2=CC13.
What is the InChIKey of 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one?
The InChIKey is KXDGWHCMPZXYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-14-6-7-16-19(11-14)29-22-24(16,27)9-10-25(30-22)18-12-17-15(2)5-4-8-23(17,3)13-20(18)28-21(25)26/h6-7,11-12,15,18,20,22,27H,4-5,8-10,13H2,1-3H3.
What are the key properties of 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one?
4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one has a molecular weight of 410.51 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one is sourced from PubChem (CID 162887523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).