[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol

C28H56O3Si2 — CID 11409360

IUPAC[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)C=C(CO)CC[C@H]2[C@]1(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O3Si2/c1-11-33(12-2,13-3)31-25-17-19-27(7)21-23(22-29)15-16-24(27)28(25,8)18-14-20-30-32(9,10)26(4,5)6/h21,24-25,29H,11-20,22H2,1-10H3/t24-,25-,27-,28+/m1/s1
InChIKeyXHBHFBMJEPAWPY-KECVVUEUSA-N
MW496.93 g/mol
LogP8.31
Rot. Bonds11

About [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol

[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol (PubChem CID 11409360) has the molecular formula C28H56O3Si2 and a molecular weight of 496.93 g/mol. Its IUPAC name is [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
PubChem CID11409360
Molecular FormulaC28H56O3Si2
Molecular Weight496.93 g/mol
Exact Mass496.38
IUPAC Name[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)C=C(CO)CC[C@H]2[C@]1(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O3Si2/c1-11-33(12-2,13-3)31-25-17-19-27(7)21-23(22-29)15-16-24(27)28(25,8)18-14-20-30-32(9,10)26(4,5)6/h21,24-25,29H,11-20,22H2,1-10H3/t24-,25-,27-,28+/m1/s1
InChIKeyXHBHFBMJEPAWPY-KECVVUEUSA-N
XLogP8.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
The IUPAC name of [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol (CID 11409360) is [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol is CC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)C=C(CO)CC[C@H]2[C@]1(C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
The InChIKey is XHBHFBMJEPAWPY-KECVVUEUSA-N. The full InChI is InChI=1S/C28H56O3Si2/c1-11-33(12-2,13-3)31-25-17-19-27(7)21-23(22-29)15-16-24(27)28(25,8)18-14-20-30-32(9,10)26(4,5)6/h21,24-25,29H,11-20,22H2,1-10H3/t24-,25-,27-,28+/m1/s1.
What are the key properties of [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol has a molecular weight of 496.93 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 11409360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).