(3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione

C26H20O6 — CID 146682112

IUPAC(3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione
SMILESCCCC(=O)c1cc2c(c(O)c1C)[C@]1(OC(=O)c3ccccc31)C(=O)c1c(O)cccc1-2
InChIInChI=1S/C26H20O6/c1-3-7-19(27)16-12-17-14-9-6-11-20(28)21(14)24(30)26(22(17)23(29)13(16)2)18-10-5-4-8-15(18)25(31)32-26/h4-6,8-12,28-29H,3,7H2,1-2H3/t26-/m0/s1
InChIKeyNIEMWTQGQMRYCB-SANMLTNESA-N
MW428.44 g/mol
LogP4.67
Rot. Bonds3

About (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione

(3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione (PubChem CID 146682112) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione.

Molecular Properties

Compound Name(3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione
PubChem CID146682112
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name(3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione
SMILESCCCC(=O)c1cc2c(c(O)c1C)[C@]1(OC(=O)c3ccccc31)C(=O)c1c(O)cccc1-2
InChIInChI=1S/C26H20O6/c1-3-7-19(27)16-12-17-14-9-6-11-20(28)21(14)24(30)26(22(17)23(29)13(16)2)18-10-5-4-8-15(18)25(31)32-26/h4-6,8-12,28-29H,3,7H2,1-2H3/t26-/m0/s1
InChIKeyNIEMWTQGQMRYCB-SANMLTNESA-N
XLogP4.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione 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 (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione?
The IUPAC name of (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione (CID 146682112) is (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione.
What is the SMILES notation for (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione?
The canonical SMILES for (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione is CCCC(=O)c1cc2c(c(O)c1C)[C@]1(OC(=O)c3ccccc31)C(=O)c1c(O)cccc1-2.
What is the InChIKey of (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione?
The InChIKey is NIEMWTQGQMRYCB-SANMLTNESA-N. The full InChI is InChI=1S/C26H20O6/c1-3-7-19(27)16-12-17-14-9-6-11-20(28)21(14)24(30)26(22(17)23(29)13(16)2)18-10-5-4-8-15(18)25(31)32-26/h4-6,8-12,28-29H,3,7H2,1-2H3/t26-/m0/s1.
What are the key properties of (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione?
(3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione has a molecular weight of 428.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione is sourced from PubChem (CID 146682112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).