(4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one

C23H42O3Si — CID 11133011

IUPAC(4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C23H42O3Si/c1-8-27(9-2,10-3)26-19-14-15-22(6)17(21(19,4)5)13-16-23(7)18(22)11-12-20(24)25-23/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22-,23+/m0/s1
InChIKeyAPSSGMWUFPEIHR-YCADQPJXSA-N
MW394.67 g/mol
LogP6.32
Rot. Bonds5

About (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one

(4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one (PubChem CID 11133011) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name(4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
PubChem CID11133011
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name(4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C23H42O3Si/c1-8-27(9-2,10-3)26-19-14-15-22(6)17(21(19,4)5)13-16-23(7)18(22)11-12-20(24)25-23/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22-,23+/m0/s1
InChIKeyAPSSGMWUFPEIHR-YCADQPJXSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The IUPAC name of (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one (CID 11133011) is (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one.
What is the SMILES notation for (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The canonical SMILES for (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one is CC[Si](CC)(CC)O[C@H]1CC[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The InChIKey is APSSGMWUFPEIHR-YCADQPJXSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-8-27(9-2,10-3)26-19-14-15-22(6)17(21(19,4)5)13-16-23(7)18(22)11-12-20(24)25-23/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22-,23+/m0/s1.
What are the key properties of (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
(4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one has a molecular weight of 394.67 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one is sourced from PubChem (CID 11133011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).