[(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

C30H50O2Si — CID 53348340

IUPAC[(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
SMILESC=CCOC1=C(C)[C@@H](C#CC)[C@@]2(C)[C@H](CC=C(C)C)[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C30H50O2Si/c1-13-15-25-23(6)27(31-18-14-2)20-26-28(32-33(11,12)29(7,8)9)19-22(5)24(30(25,26)10)17-16-21(3)4/h14,16,22,24-26,28H,2,17-20H2,1,3-12H3/t22-,24+,25+,26-,28-,30+/m0/s1
InChIKeyIEAKKISWFMSEPZ-LGOHERATSA-N
MW470.81 g/mol
LogP8.53
Rot. Bonds7

About [(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

[(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 (PubChem CID 53348340) has the molecular formula C30H50O2Si and a molecular weight of 470.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53348340
Molecular FormulaC30H50O2Si
Molecular Weight470.81 g/mol
Exact Mass470.36
IUPAC Name[(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
SMILESC=CCOC1=C(C)[C@@H](C#CC)[C@@]2(C)[C@H](CC=C(C)C)[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C30H50O2Si/c1-13-15-25-23(6)27(31-18-14-2)20-26-28(32-33(11,12)29(7,8)9)19-22(5)24(30(25,26)10)17-16-21(3)4/h14,16,22,24-26,28H,2,17-20H2,1,3-12H3/t22-,24+,25+,26-,28-,30+/m0/s1
InChIKeyIEAKKISWFMSEPZ-LGOHERATSA-N
XLogP8.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 58.53
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)-7-prop-2-enoxy-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)-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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC1=C(C)[C@@H](C#CC)[C@@]2(C)[C@H](CC=C(C)C)[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is IEAKKISWFMSEPZ-LGOHERATSA-N. The full InChI is InChI=1S/C30H50O2Si/c1-13-15-25-23(6)27(31-18-14-2)20-26-28(32-33(11,12)29(7,8)9)19-22(5)24(30(25,26)10)17-16-21(3)4/h14,16,22,24-26,28H,2,17-20H2,1,3-12H3/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)-7-prop-2-enoxy-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)-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 has a molecular weight of 470.81 g/mol, XLogP of 8.53, 7 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)-7-prop-2-enoxy-5-prop-1-ynyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 53348340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).