8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one

C24H34O2 — CID 163111214

IUPAC8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one
SMILESCC1(C)CCCC2(C)C3CCC4(C)C5=C(CCC4C3=CCC12)COC5=O
InChIInChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h7,17-19H,5-6,8-14H2,1-4H3
InChIKeyMMTHWGHPMFCUNV-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.83
Rot. Bonds

About 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one

8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one (PubChem CID 163111214) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one.

Molecular Properties

Compound Name8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one
PubChem CID163111214
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one
SMILESCC1(C)CCCC2(C)C3CCC4(C)C5=C(CCC4C3=CCC12)COC5=O
InChIInChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h7,17-19H,5-6,8-14H2,1-4H3
InChIKeyMMTHWGHPMFCUNV-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one?
The IUPAC name of 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one (CID 163111214) is 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one.
What is the SMILES notation for 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one?
The canonical SMILES for 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one is CC1(C)CCCC2(C)C3CCC4(C)C5=C(CCC4C3=CCC12)COC5=O.
What is the InChIKey of 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one?
The InChIKey is MMTHWGHPMFCUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h7,17-19H,5-6,8-14H2,1-4H3.
What are the key properties of 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one?
8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one has a molecular weight of 354.53 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one is sourced from PubChem (CID 163111214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).