tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane

C32H60O3Si — CID 157351545

IUPACtert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane
SMILESCOCO[C@H]1[C@H](C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H60O3Si/c1-23(2)16-14-17-24(3)18-15-19-25(4)20-21-29-28(7)30(35-36(12,13)32(8,9)10)26(5)27(6)31(29)34-22-33-11/h16,18,20,26-31H,14-15,17,19,21-22H2,1-13H3/b24-18+,25-20+/t26-,27+,28+,29+,30+,31-/m0/s1
InChIKeyBBPBNVYDDYQCHA-BPNBWBHPSA-N
MW520.92 g/mol
LogP9.71
Rot. Bonds13

About tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane

tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane (PubChem CID 157351545) has the molecular formula C32H60O3Si and a molecular weight of 520.92 g/mol. Its IUPAC name is tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane
PubChem CID157351545
Molecular FormulaC32H60O3Si
Molecular Weight520.92 g/mol
Exact Mass520.43
IUPAC Nametert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane
SMILESCOCO[C@H]1[C@H](C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H60O3Si/c1-23(2)16-14-17-24(3)18-15-19-25(4)20-21-29-28(7)30(35-36(12,13)32(8,9)10)26(5)27(6)31(29)34-22-33-11/h16,18,20,26-31H,14-15,17,19,21-22H2,1-13H3/b24-18+,25-20+/t26-,27+,28+,29+,30+,31-/m0/s1
InChIKeyBBPBNVYDDYQCHA-BPNBWBHPSA-N
XLogP9.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.92
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane (CID 157351545) is tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane is COCO[C@H]1[C@H](C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane?
The InChIKey is BBPBNVYDDYQCHA-BPNBWBHPSA-N. The full InChI is InChI=1S/C32H60O3Si/c1-23(2)16-14-17-24(3)18-15-19-25(4)20-21-29-28(7)30(35-36(12,13)32(8,9)10)26(5)27(6)31(29)34-22-33-11/h16,18,20,26-31H,14-15,17,19,21-22H2,1-13H3/b24-18+,25-20+/t26-,27+,28+,29+,30+,31-/m0/s1.
What are the key properties of tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane?
tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane has a molecular weight of 520.92 g/mol, XLogP of 9.71, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 157351545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).