[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane

C32H60O5Si2 — CID 102028917

IUPAC[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOC[C@]12CCC(C[Si](C)(OC(C)C)OC(C)C)=CC1=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C32H60O5Si2/c1-24(2)35-39(12,36-25(3)4)22-26-15-18-32(23-34-20-19-33-9)27(21-26)16-17-31(8)28(32)13-14-29(31)37-38(10,11)30(5,6)7/h16,21,24-25,28-29H,13-15,17-20,22-23H2,1-12H3/t28-,29+,31+,32-/m1/s1
InChIKeySTUPNCUQXVPUAI-FZSDTKOLSA-N
MW581.00 g/mol
LogP8.41
Rot. Bonds13

About [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane

[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102028917) has the molecular formula C32H60O5Si2 and a molecular weight of 581.00 g/mol. Its IUPAC name is [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102028917
Molecular FormulaC32H60O5Si2
Molecular Weight581.00 g/mol
Exact Mass580.40
IUPAC Name[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOC[C@]12CCC(C[Si](C)(OC(C)C)OC(C)C)=CC1=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C32H60O5Si2/c1-24(2)35-39(12,36-25(3)4)22-26-15-18-32(23-34-20-19-33-9)27(21-26)16-17-31(8)28(32)13-14-29(31)37-38(10,11)30(5,6)7/h16,21,24-25,28-29H,13-15,17-20,22-23H2,1-12H3/t28-,29+,31+,32-/m1/s1
InChIKeySTUPNCUQXVPUAI-FZSDTKOLSA-N
XLogP8.41
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane (CID 102028917) is [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane is COCCOC[C@]12CCC(C[Si](C)(OC(C)C)OC(C)C)=CC1=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21.
What is the InChIKey of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is STUPNCUQXVPUAI-FZSDTKOLSA-N. The full InChI is InChI=1S/C32H60O5Si2/c1-24(2)35-39(12,36-25(3)4)22-26-15-18-32(23-34-20-19-33-9)27(21-26)16-17-31(8)28(32)13-14-29(31)37-38(10,11)30(5,6)7/h16,21,24-25,28-29H,13-15,17-20,22-23H2,1-12H3/t28-,29+,31+,32-/m1/s1.
What are the key properties of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 581.00 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102028917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).