ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate

C37H64O6Si2 — CID 10580216

IUPACethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate
SMILESCCOC(=O)c1c(C)cc(OCOCC[Si](C)(C)C)c(CC2=C(C)CC[C@H]3C(C)(C)CCC[C@]23C)c1OCOCC[Si](C)(C)C
InChIInChI=1S/C37H64O6Si2/c1-13-41-35(38)33-28(3)23-31(42-25-39-19-21-44(7,8)9)29(34(33)43-26-40-20-22-45(10,11)12)24-30-27(2)15-16-32-36(4,5)17-14-18-37(30,32)6/h23,32H,13-22,24-26H2,1-12H3/t32-,37+/m0/s1
InChIKeyOVARLWZPNRFXRN-NBWQQBAWSA-N
MW661.09 g/mol
LogP10.04
Rot. Bonds16

About ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate

ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate (PubChem CID 10580216) has the molecular formula C37H64O6Si2 and a molecular weight of 661.09 g/mol. Its IUPAC name is ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate
PubChem CID10580216
Molecular FormulaC37H64O6Si2
Molecular Weight661.09 g/mol
Exact Mass660.42
IUPAC Nameethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate
SMILESCCOC(=O)c1c(C)cc(OCOCC[Si](C)(C)C)c(CC2=C(C)CC[C@H]3C(C)(C)CCC[C@]23C)c1OCOCC[Si](C)(C)C
InChIInChI=1S/C37H64O6Si2/c1-13-41-35(38)33-28(3)23-31(42-25-39-19-21-44(7,8)9)29(34(33)43-26-40-20-22-45(10,11)12)24-30-27(2)15-16-32-36(4,5)17-14-18-37(30,32)6/h23,32H,13-22,24-26H2,1-12H3/t32-,37+/m0/s1
InChIKeyOVARLWZPNRFXRN-NBWQQBAWSA-N
XLogP10.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.09
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate?
The IUPAC name of ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate (CID 10580216) is ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate.
What is the SMILES notation for ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate?
The canonical SMILES for ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate is CCOC(=O)c1c(C)cc(OCOCC[Si](C)(C)C)c(CC2=C(C)CC[C@H]3C(C)(C)CCC[C@]23C)c1OCOCC[Si](C)(C)C.
What is the InChIKey of ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate?
The InChIKey is OVARLWZPNRFXRN-NBWQQBAWSA-N. The full InChI is InChI=1S/C37H64O6Si2/c1-13-41-35(38)33-28(3)23-31(42-25-39-19-21-44(7,8)9)29(34(33)43-26-40-20-22-45(10,11)12)24-30-27(2)15-16-32-36(4,5)17-14-18-37(30,32)6/h23,32H,13-22,24-26H2,1-12H3/t32-,37+/m0/s1.
What are the key properties of ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate?
ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate has a molecular weight of 661.09 g/mol, XLogP of 10.04, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate is sourced from PubChem (CID 10580216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).