[(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

C30H54O2Si2 — CID 134944398

IUPAC[(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
SMILESCC#C[C@@H]1C(C)=C(O[Si](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/C30H54O2Si2/c1-15-16-25-23(5)27(31-33(10,11)12)20-26-28(32-34(13,14)29(6,7)8)19-22(4)24(30(25,26)9)18-17-21(2)3/h17,22,24-26,28H,18-20H2,1-14H3/t22-,24+,25+,26-,28-,30+/m0/s1
InChIKeyBWWGOQKHWNOCOR-LGOHERATSA-N
MW502.93 g/mol
LogP9.18
Rot. Bonds6

About [(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

[(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 (PubChem CID 134944398) has the molecular formula C30H54O2Si2 and a molecular weight of 502.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134944398
Molecular FormulaC30H54O2Si2
Molecular Weight502.93 g/mol
Exact Mass502.37
IUPAC Name[(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
SMILESCC#C[C@@H]1C(C)=C(O[Si](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/C30H54O2Si2/c1-15-16-25-23(5)27(31-33(10,11)12)20-26-28(32-34(13,14)29(6,7)8)19-22(4)24(30(25,26)9)18-17-21(2)3/h17,22,24-26,28H,18-20H2,1-14H3/t22-,24+,25+,26-,28-,30+/m0/s1
InChIKeyBWWGOQKHWNOCOR-LGOHERATSA-N
XLogP9.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 59.18
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC#C[C@@H]1C(C)=C(O[Si](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)-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?
The InChIKey is BWWGOQKHWNOCOR-LGOHERATSA-N. The full InChI is InChI=1S/C30H54O2Si2/c1-15-16-25-23(5)27(31-33(10,11)12)20-26-28(32-34(13,14)29(6,7)8)19-22(4)24(30(25,26)9)18-17-21(2)3/h17,22,24-26,28H,18-20H2,1-14H3/t22-,24+,25+,26-,28-,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 502.93 g/mol, XLogP of 9.18, 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)-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 is sourced from PubChem (CID 134944398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).