(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one

C22H40O3Si — CID 25112425

IUPAC(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
SMILESCC[Si](CC)(CC)OC1/C=C/CC[C@]2(C)CCC(=O)[C@H]2[C@H](O)C[C@H](C)C1
InChIInChI=1S/C22H40O3Si/c1-6-26(7-2,8-3)25-18-11-9-10-13-22(5)14-12-19(23)21(22)20(24)16-17(4)15-18/h9,11,17-18,20-21,24H,6-8,10,12-16H2,1-5H3/b11-9+/t17-,18?,20-,21+,22-/m1/s1
InChIKeySTBXFELSXPQHOA-KNQPXKLPSA-N
MW380.65 g/mol
LogP5.49
Rot. Bonds5

About (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one

(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one (PubChem CID 25112425) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one.

Molecular Properties

Compound Name(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
PubChem CID25112425
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
SMILESCC[Si](CC)(CC)OC1/C=C/CC[C@]2(C)CCC(=O)[C@H]2[C@H](O)C[C@H](C)C1
InChIInChI=1S/C22H40O3Si/c1-6-26(7-2,8-3)25-18-11-9-10-13-22(5)14-12-19(23)21(22)20(24)16-17(4)15-18/h9,11,17-18,20-21,24H,6-8,10,12-16H2,1-5H3/b11-9+/t17-,18?,20-,21+,22-/m1/s1
InChIKeySTBXFELSXPQHOA-KNQPXKLPSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one with MolForge

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Related Compounds

2-(Cyclohexyl(hydroxy)methyl)-3-(4-((triisopropylsilyl)oxy)-1-butenyl)cyclopentanone
CID 5469502
cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
CID 25112424
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
2-[(E,2S,3R)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 44516375
cis-(2S,3S)-2-[(1S,2R)-1-hydroxy-2-propan-2-ylpent-4-enyl]-3-(3-trimethylsilylprop-1-en-2-yl)cyclopentan-1-one
CID 102523294
cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one
CID 134864287
(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 134870748
(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyldec-8-en-5-one
CID 134904239
7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 134917134
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
2-[(E,2R,3S)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 135019356
2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
CID 135019853

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one?
The IUPAC name of (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one (CID 25112425) is (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one.
What is the SMILES notation for (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one?
The canonical SMILES for (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one is CC[Si](CC)(CC)OC1/C=C/CC[C@]2(C)CCC(=O)[C@H]2[C@H](O)C[C@H](C)C1.
What is the InChIKey of (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one?
The InChIKey is STBXFELSXPQHOA-KNQPXKLPSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-6-26(7-2,8-3)25-18-11-9-10-13-22(5)14-12-19(23)21(22)20(24)16-17(4)15-18/h9,11,17-18,20-21,24H,6-8,10,12-16H2,1-5H3/b11-9+/t17-,18?,20-,21+,22-/m1/s1.
What are the key properties of (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one?
(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one has a molecular weight of 380.65 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one is sourced from PubChem (CID 25112425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).