2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione

C27H38O3 — CID 14865604

IUPAC2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione
SMILESCC1=CC(=O)C(=O)C2=C1OC1(C2)C(C)CCC2C3(C)CCCC(C)(C)C3CCC21C
InChIInChI=1S/C27H38O3/c1-16-14-19(28)22(29)18-15-27(30-23(16)18)17(2)8-9-21-25(5)12-7-11-24(3,4)20(25)10-13-26(21,27)6/h14,17,20-21H,7-13,15H2,1-6H3
InChIKeyLEDSCTGHBKLLJP-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.18
Rot. Bonds

About 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione

2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione (PubChem CID 14865604) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione.

Molecular Properties

Compound Name2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione
PubChem CID14865604
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione
SMILESCC1=CC(=O)C(=O)C2=C1OC1(C2)C(C)CCC2C3(C)CCCC(C)(C)C3CCC21C
InChIInChI=1S/C27H38O3/c1-16-14-19(28)22(29)18-15-27(30-23(16)18)17(2)8-9-21-25(5)12-7-11-24(3,4)20(25)10-13-26(21,27)6/h14,17,20-21H,7-13,15H2,1-6H3
InChIKeyLEDSCTGHBKLLJP-UHFFFAOYSA-N
XLogP6.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
The IUPAC name of 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione (CID 14865604) is 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione.
What is the SMILES notation for 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
The canonical SMILES for 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione is CC1=CC(=O)C(=O)C2=C1OC1(C2)C(C)CCC2C3(C)CCCC(C)(C)C3CCC21C.
What is the InChIKey of 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
The InChIKey is LEDSCTGHBKLLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-16-14-19(28)22(29)18-15-27(30-23(16)18)17(2)8-9-21-25(5)12-7-11-24(3,4)20(25)10-13-26(21,27)6/h14,17,20-21H,7-13,15H2,1-6H3.
What are the key properties of 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione has a molecular weight of 410.60 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione is sourced from PubChem (CID 14865604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).