[(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane

C33H62O4Si2 — CID 134982986

IUPAC[(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OCC[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=CCCC3O[Si](CC)(CC)CC)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C33H62O4Si2/c1-10-38(11-2,12-3)34-24-23-29-25-28(35-33(8,9)36-29)21-22-30-26(7)19-20-27-17-16-18-31(32(27)30)37-39(13-4,14-5)15-6/h17,19-20,26,28-32H,10-16,18,21-25H2,1-9H3/t26-,28+,29-,30-,31?,32-/m0/s1
InChIKeyXFKNOIKHRRSGNR-KBQBGDBLSA-N
MW579.03 g/mol
LogP9.64
Rot. Bonds15

About [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane

[(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (PubChem CID 134982986) has the molecular formula C33H62O4Si2 and a molecular weight of 579.03 g/mol. Its IUPAC name is [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
PubChem CID134982986
Molecular FormulaC33H62O4Si2
Molecular Weight579.03 g/mol
Exact Mass578.42
IUPAC Name[(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OCC[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=CCCC3O[Si](CC)(CC)CC)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C33H62O4Si2/c1-10-38(11-2,12-3)34-24-23-29-25-28(35-33(8,9)36-29)21-22-30-26(7)19-20-27-17-16-18-31(32(27)30)37-39(13-4,14-5)15-6/h17,19-20,26,28-32H,10-16,18,21-25H2,1-9H3/t26-,28+,29-,30-,31?,32-/m0/s1
InChIKeyXFKNOIKHRRSGNR-KBQBGDBLSA-N
XLogP9.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The IUPAC name of [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (CID 134982986) is [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.
What is the SMILES notation for [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The canonical SMILES for [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is CC[Si](CC)(CC)OCC[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=CCCC3O[Si](CC)(CC)CC)C=C[C@@H]2C)OC(C)(C)O1.
What is the InChIKey of [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The InChIKey is XFKNOIKHRRSGNR-KBQBGDBLSA-N. The full InChI is InChI=1S/C33H62O4Si2/c1-10-38(11-2,12-3)34-24-23-29-25-28(35-33(8,9)36-29)21-22-30-26(7)19-20-27-17-16-18-31(32(27)30)37-39(13-4,14-5)15-6/h17,19-20,26,28-32H,10-16,18,21-25H2,1-9H3/t26-,28+,29-,30-,31?,32-/m0/s1.
What are the key properties of [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
[(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane has a molecular weight of 579.03 g/mol, XLogP of 9.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is sourced from PubChem (CID 134982986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).