(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione

C24H32O2Si — CID 163710379

IUPAC(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C#CC#C[Si](C)(C)C)CCC12
InChIInChI=1S/C24H32O2Si/c1-22(2)19-10-15-24(12-7-8-16-27(4,5)6)14-9-18(25)17-20(24)23(19,3)13-11-21(22)26/h17,19H,9-11,13-15H2,1-6H3/t19?,23-,24+/m0/s1
InChIKeyKIRYIVRRGWJHJI-ZJWHSJSFSA-N
MW380.60 g/mol
LogP4.95
Rot. Bonds

About (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione

(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione (PubChem CID 163710379) has the molecular formula C24H32O2Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione.

Molecular Properties

Compound Name(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
PubChem CID163710379
Molecular FormulaC24H32O2Si
Molecular Weight380.60 g/mol
Exact Mass380.22
IUPAC Name(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C#CC#C[Si](C)(C)C)CCC12
InChIInChI=1S/C24H32O2Si/c1-22(2)19-10-15-24(12-7-8-16-27(4,5)6)14-9-18(25)17-20(24)23(19,3)13-11-21(22)26/h17,19H,9-11,13-15H2,1-6H3/t19?,23-,24+/m0/s1
InChIKeyKIRYIVRRGWJHJI-ZJWHSJSFSA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 75631166
methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 163746614
3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile
CID 70306524
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
CID 58802222
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672671
(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile
CID 58802205
(4aS,8aS,10aR)-8a-(methoxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11644982
8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione
CID 144717043
methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 70672414
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
The IUPAC name of (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione (CID 163710379) is (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione.
What is the SMILES notation for (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
The canonical SMILES for (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione is CC1(C)C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C#CC#C[Si](C)(C)C)CCC12.
What is the InChIKey of (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
The InChIKey is KIRYIVRRGWJHJI-ZJWHSJSFSA-N. The full InChI is InChI=1S/C24H32O2Si/c1-22(2)19-10-15-24(12-7-8-16-27(4,5)6)14-9-18(25)17-20(24)23(19,3)13-11-21(22)26/h17,19H,9-11,13-15H2,1-6H3/t19?,23-,24+/m0/s1.
What are the key properties of (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione has a molecular weight of 380.60 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione is sourced from PubChem (CID 163710379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).