[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

C23H42O5Si — CID 135022294

IUPAC[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(C)[C@]12CC(OC(=O)CO[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]3CC[C@H](C)[C@@H]3[C@H]1O2
InChIInChI=1S/C23H42O5Si/c1-14(2)23-12-17(27-18(24)13-26-29(8,9)21(4,5)6)22(7,25)16-11-10-15(3)19(16)20(23)28-23/h14-17,19-20,25H,10-13H2,1-9H3/t15-,16-,17?,19-,20+,22+,23+/m0/s1
InChIKeyANEQAMKWBGHDAJ-CIBCUYGESA-N
MW426.67 g/mol
LogP4.53
Rot. Bonds5

About [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (PubChem CID 135022294) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.

Molecular Properties

Compound Name[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
PubChem CID135022294
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Name[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(C)[C@]12CC(OC(=O)CO[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]3CC[C@H](C)[C@@H]3[C@H]1O2
InChIInChI=1S/C23H42O5Si/c1-14(2)23-12-17(27-18(24)13-26-29(8,9)21(4,5)6)22(7,25)16-11-10-15(3)19(16)20(23)28-23/h14-17,19-20,25H,10-13H2,1-9H3/t15-,16-,17?,19-,20+,22+,23+/m0/s1
InChIKeyANEQAMKWBGHDAJ-CIBCUYGESA-N
XLogP4.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate with MolForge

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Related Compounds

propan-2-yl 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 14922737
[(1S,2R,5R,6R,7S,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 123808620
(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
CID 10641082
[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 123175221
cyclopentyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate
CID 167430541
(1S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethylbicyclo[5.1.0]octan-3-ol
CID 10924524
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
tert-butyl-dimethyl-[[(1S,2S,5S)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]methoxy]silane
CID 11065465
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclopentan-1-ol
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Frequently Asked Questions

What is the IUPAC name of [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The IUPAC name of [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (CID 135022294) is [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.
What is the SMILES notation for [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The canonical SMILES for [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is CC(C)[C@]12CC(OC(=O)CO[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]3CC[C@H](C)[C@@H]3[C@H]1O2.
What is the InChIKey of [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The InChIKey is ANEQAMKWBGHDAJ-CIBCUYGESA-N. The full InChI is InChI=1S/C23H42O5Si/c1-14(2)23-12-17(27-18(24)13-26-29(8,9)21(4,5)6)22(7,25)16-11-10-15(3)19(16)20(23)28-23/h14-17,19-20,25H,10-13H2,1-9H3/t15-,16-,17?,19-,20+,22+,23+/m0/s1.
What are the key properties of [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate has a molecular weight of 426.67 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is sourced from PubChem (CID 135022294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).