(1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one

C19H34O3Si — CID 100961255

IUPAC(1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@H](O)[C@@H]2C(=O)CCCCC[C@@H]21
InChIInChI=1S/C19H34O3Si/c1-19(2,3)23(4,5)22-13-14-11-12-17(21)18-15(14)9-7-6-8-10-16(18)20/h11-12,14-15,17-18,21H,6-10,13H2,1-5H3/t14-,15+,17-,18-/m0/s1
InChIKeyZPLUYHYSFKOXQA-MVJTYMMSSA-N
MW338.56 g/mol
LogP4.32
Rot. Bonds3

About (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one

(1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one (PubChem CID 100961255) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one.

Molecular Properties

Compound Name(1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one
PubChem CID100961255
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name(1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@H](O)[C@@H]2C(=O)CCCCC[C@@H]21
InChIInChI=1S/C19H34O3Si/c1-19(2,3)23(4,5)22-13-14-11-12-17(21)18-15(14)9-7-6-8-10-16(18)20/h11-12,14-15,17-18,21H,6-10,13H2,1-5H3/t14-,15+,17-,18-/m0/s1
InChIKeyZPLUYHYSFKOXQA-MVJTYMMSSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.32
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 (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one with MolForge

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Related Compounds

2-(Cyclohexyl(hydroxy)methyl)-3-(4-((triisopropylsilyl)oxy)-1-butenyl)cyclopentanone
CID 5469502
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CID 11703131
(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
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
(3Rs)-4-[(1r,5r,6s)-6-(t-butyldimethylsilyl-oxymethyl)-5-methylcyclohex-3-en-1-yl]-3-hydroxy-butan-2-one
CID 129746997
(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyldec-8-en-5-one
CID 134904239
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
4-[4-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
CID 135020379
(E,2R,4S,5S)-5-hydroxy-2,4,6-trimethyl-1-tri(propan-2-yl)silyloxyoct-6-en-3-one
CID 101204275
trans-(2S,3R)-2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one
CID 101674803
2-[Cyclohexyl(hydroxy)methyl]-3-[4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one
CID 390967
(E,5R,6S,7R)-7-[diethyl(propan-2-yl)silyl]oxy-5-hydroxy-2,6-dimethyldec-8-en-3-one
CID 10882440

Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one?
The IUPAC name of (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one (CID 100961255) is (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one.
What is the SMILES notation for (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one?
The canonical SMILES for (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one is CC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@H](O)[C@@H]2C(=O)CCCCC[C@@H]21.
What is the InChIKey of (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one?
The InChIKey is ZPLUYHYSFKOXQA-MVJTYMMSSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-19(2,3)23(4,5)22-13-14-11-12-17(21)18-15(14)9-7-6-8-10-16(18)20/h11-12,14-15,17-18,21H,6-10,13H2,1-5H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one?
(1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one has a molecular weight of 338.56 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one is sourced from PubChem (CID 100961255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).