2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate

C29H54O5Si — CID 11455025

IUPAC2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@H]1O[C@]2(C=C[C@@H]1C)CCC[C@@H](CCOC(=O)C(C)(C)C)O2)(C(C)C)C(C)C
InChIInChI=1S/C29H54O5Si/c1-21(2)35(22(3)4,23(5)6)32-19-12-14-26-24(7)15-18-29(34-26)17-11-13-25(33-29)16-20-31-27(30)28(8,9)10/h15,18,21-26H,11-14,16-17,19-20H2,1-10H3/t24-,25-,26+,29-/m0/s1
InChIKeyIJPFCXGWFSRENQ-QNVWVOQGSA-N
MW510.83 g/mol
LogP7.79
Rot. Bonds11

About 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate

2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 11455025) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate
PubChem CID11455025
Molecular FormulaC29H54O5Si
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Name2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@H]1O[C@]2(C=C[C@@H]1C)CCC[C@@H](CCOC(=O)C(C)(C)C)O2)(C(C)C)C(C)C
InChIInChI=1S/C29H54O5Si/c1-21(2)35(22(3)4,23(5)6)32-19-12-14-26-24(7)15-18-29(34-26)17-11-13-25(33-29)16-20-31-27(30)28(8,9)10/h15,18,21-26H,11-14,16-17,19-20H2,1-10H3/t24-,25-,26+,29-/m0/s1
InChIKeyIJPFCXGWFSRENQ-QNVWVOQGSA-N
XLogP7.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 57.79
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate (CID 11455025) is 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate is CC(C)[Si](OCCC[C@H]1O[C@]2(C=C[C@@H]1C)CCC[C@@H](CCOC(=O)C(C)(C)C)O2)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is IJPFCXGWFSRENQ-QNVWVOQGSA-N. The full InChI is InChI=1S/C29H54O5Si/c1-21(2)35(22(3)4,23(5)6)32-19-12-14-26-24(7)15-18-29(34-26)17-11-13-25(33-29)16-20-31-27(30)28(8,9)10/h15,18,21-26H,11-14,16-17,19-20H2,1-10H3/t24-,25-,26+,29-/m0/s1.
What are the key properties of 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate?
2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 510.83 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11455025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).