(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one

C36H54O5Si2 — CID 117070550

IUPAC(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one
SMILESCOCO[C@H]1C[C@H]2C(=O)C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C36H54O5Si2/c1-35(2,3)42(8,9)40-25-20-28-29-22-33(34(37)31(29)23-32(30(28)21-25)39-24-38-7)41-43(36(4,5)6,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,25,28-33H,20-24H2,1-9H3/t25-,28-,29-,30-,31+,32-,33?/m0/s1
InChIKeyXVJSVRZCAATWNE-BMJHTZICSA-N
MW623.00 g/mol
LogP6.95
Rot. Bonds9

About (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one

(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one (PubChem CID 117070550) has the molecular formula C36H54O5Si2 and a molecular weight of 623.00 g/mol. Its IUPAC name is (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one.

Molecular Properties

Compound Name(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one
PubChem CID117070550
Molecular FormulaC36H54O5Si2
Molecular Weight623.00 g/mol
Exact Mass622.35
IUPAC Name(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one
SMILESCOCO[C@H]1C[C@H]2C(=O)C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C36H54O5Si2/c1-35(2,3)42(8,9)40-25-20-28-29-22-33(34(37)31(29)23-32(30(28)21-25)39-24-38-7)41-43(36(4,5)6,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,25,28-33H,20-24H2,1-9H3/t25-,28-,29-,30-,31+,32-,33?/m0/s1
InChIKeyXVJSVRZCAATWNE-BMJHTZICSA-N
XLogP6.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one with MolForge

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Related Compounds

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tert-butyl-diphenyl-[(2R,3R,5S,6R)-2,4,6-tris(methoxymethoxy)-3,5-bis(triethylsilyloxy)cyclohexyl]oxysilane
CID 46702416
(1R,3R,4S,7R,8S,10S)-8-[tert-butyl(diphenyl)silyl]oxy-3-methyltricyclo[5.2.1.04,10]decan-2-one
CID 10574069
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
(1R,4R,5S,7R,8S,10S)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxytricyclo[5.2.1.04,10]decan-2-one
CID 99772296
(1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)cyclohex-2-en-1-ol
CID 15981598
(3S,4R,6S,8R,9R,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecane-2,10-dione
CID 46944349
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
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CID 24854156

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one?
The IUPAC name of (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one (CID 117070550) is (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one.
What is the SMILES notation for (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one?
The canonical SMILES for (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one is COCO[C@H]1C[C@H]2C(=O)C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21.
What is the InChIKey of (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one?
The InChIKey is XVJSVRZCAATWNE-BMJHTZICSA-N. The full InChI is InChI=1S/C36H54O5Si2/c1-35(2,3)42(8,9)40-25-20-28-29-22-33(34(37)31(29)23-32(30(28)21-25)39-24-38-7)41-43(36(4,5)6,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,25,28-33H,20-24H2,1-9H3/t25-,28-,29-,30-,31+,32-,33?/m0/s1.
What are the key properties of (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one?
(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one has a molecular weight of 623.00 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one is sourced from PubChem (CID 117070550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).