[(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C33H60O2Si2 — CID 53348337

IUPAC[(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC#C[C@@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H](CC=C(C)C)[C@]12C
InChIInChI=1S/C33H60O2Si2/c1-17-18-27-25(5)29(34-36(13,14)31(6,7)8)22-28-30(35-37(15,16)32(9,10)11)21-24(4)26(33(27,28)12)20-19-23(2)3/h19,24,26-28,30H,20-22H2,1-16H3/t24-,26+,27+,28-,30-,33+/m0/s1
InChIKeyAIGMQFAWSMMXFT-UPGNXTNMSA-N
MW545.01 g/mol
LogP10.35
Rot. Bonds6

About [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 53348337) has the molecular formula C33H60O2Si2 and a molecular weight of 545.01 g/mol. Its IUPAC name is [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID53348337
Molecular FormulaC33H60O2Si2
Molecular Weight545.01 g/mol
Exact Mass544.41
IUPAC Name[(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC#C[C@@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H](CC=C(C)C)[C@]12C
InChIInChI=1S/C33H60O2Si2/c1-17-18-27-25(5)29(34-36(13,14)31(6,7)8)22-28-30(35-37(15,16)32(9,10)11)21-24(4)26(33(27,28)12)20-19-23(2)3/h19,24,26-28,30H,20-22H2,1-16H3/t24-,26+,27+,28-,30-,33+/m0/s1
InChIKeyAIGMQFAWSMMXFT-UPGNXTNMSA-N
XLogP10.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[[(3beta)-25-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]cholesta-5,7,16-trien-23-yn-3-yl]oxy]dimethyl (1,1,2-trimethylpropyl)silane
CID 11764863
[(1S,3S,4R,4aR,5R,8aR)-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-7-prop-2-enoxy-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53348340
[(1S,3S,4R,4aR,5R,8aR)-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-7-trimethylsilyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 134944398
[(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 155933466
5alpha-Androstan-6beta-ol-3,17-dione,tris-TMS
CID 91748382
5beta-Androstan-6beta-ol-3,17-dione,tris-TMS
CID 91748390
(10,13-dimethyl-11-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxy-trimethylsilane
CID 553189
Silane, [[(5alpha,11beta)-androsta-2,16-diene-11,17-diyl]bis(oxy)]bis[trimethyl-
CID 22214269
[(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane
CID 11158396
tert-butyl-[(6R)-6-[(3S,10R,13S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane
CID 53720866
(R)-6-[(4aR,5S,8aS)-5-(tert-butyl-dimethyl-silanyloxy)-8a-methyl-3,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-2-methyl-hept-3-yn-2-ol
CID 57153816
[(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane
CID 58601694

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 53348337) is [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is CC#C[C@@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H](CC=C(C)C)[C@]12C.
What is the InChIKey of [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is AIGMQFAWSMMXFT-UPGNXTNMSA-N. The full InChI is InChI=1S/C33H60O2Si2/c1-17-18-27-25(5)29(34-36(13,14)31(6,7)8)22-28-30(35-37(15,16)32(9,10)11)21-24(4)26(33(27,28)12)20-19-23(2)3/h19,24,26-28,30H,20-22H2,1-16H3/t24-,26+,27+,28-,30-,33+/m0/s1.
What are the key properties of [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 545.01 g/mol, XLogP of 10.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,4aR,5R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 53348337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).