6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one

C25H28O7 — CID 77194229

IUPAC6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
SMILESCC(C)Oc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCC(O)C(O)CO)ccc1C3=O
InChIInChI=1S/C25H28O7/c1-13(2)31-15-6-8-17-21(10-15)32-24-22(17)23(29)16-7-5-14(9-18(16)25(24,3)4)30-12-20(28)19(27)11-26/h5-10,13,19-20,26-28H,11-12H2,1-4H3
InChIKeyBMSRTBYIHJPLHL-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.18
Rot. Bonds7

About 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one

6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one (PubChem CID 77194229) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
PubChem CID77194229
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
SMILESCC(C)Oc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCC(O)C(O)CO)ccc1C3=O
InChIInChI=1S/C25H28O7/c1-13(2)31-15-6-8-17-21(10-15)32-24-22(17)23(29)16-7-5-14(9-18(16)25(24,3)4)30-12-20(28)19(27)11-26/h5-10,13,19-20,26-28H,11-12H2,1-4H3
InChIKeyBMSRTBYIHJPLHL-UHFFFAOYSA-N
XLogP3.18
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-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 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one (CID 77194229) is 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one is CC(C)Oc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCC(O)C(O)CO)ccc1C3=O.
What is the InChIKey of 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is BMSRTBYIHJPLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-13(2)31-15-6-8-17-21(10-15)32-24-22(17)23(29)16-7-5-14(9-18(16)25(24,3)4)30-12-20(28)19(27)11-26/h5-10,13,19-20,26-28H,11-12H2,1-4H3.
What are the key properties of 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 440.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 77194229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).