2-[(2R,3S,6R,8S,11R)-11-iodo-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate

C29H53IO5Si — CID 11239097

IUPAC2-[(2R,3S,6R,8S,11R)-11-iodo-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)O[C@H](CCOC(=O)C(C)(C)C)CC[C@H]2I)(C(C)C)C(C)C
InChIInChI=1S/C29H53IO5Si/c1-20(2)36(21(3)4,22(5)6)33-18-11-12-25-23(7)15-17-29(35-25)26(30)14-13-24(34-29)16-19-32-27(31)28(8,9)10/h15,17,20-26H,11-14,16,18-19H2,1-10H3/t23-,24-,25+,26+,29+/m0/s1
InChIKeyBLGNJXPZRXQTJD-GXDGBRLQSA-N
MW636.73 g/mol
LogP8.21
Rot. Bonds11

About 2-[(2R,3S,6R,8S,11R)-11-iodo-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,6R,8S,11R)-11-iodo-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 11239097) has the molecular formula C29H53IO5Si and a molecular weight of 636.73 g/mol. Its IUPAC name is 2-[(2R,3S,6R,8S,11R)-11-iodo-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,6R,8S,11R)-11-iodo-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate
PubChem CID11239097
Molecular FormulaC29H53IO5Si
Molecular Weight636.73 g/mol
Exact Mass636.27
IUPAC Name2-[(2R,3S,6R,8S,11R)-11-iodo-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)O[C@H](CCOC(=O)C(C)(C)C)CC[C@H]2I)(C(C)C)C(C)C
InChIInChI=1S/C29H53IO5Si/c1-20(2)36(21(3)4,22(5)6)33-18-11-12-25-23(7)15-17-29(35-25)26(30)14-13-24(34-29)16-19-32-27(31)28(8,9)10/h15,17,20-26H,11-14,16,18-19H2,1-10H3/t23-,24-,25+,26+,29+/m0/s1
InChIKeyBLGNJXPZRXQTJD-GXDGBRLQSA-N
XLogP8.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,6R,8S,11R)-11-iodo-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R,8S,11R)-11-iodo-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,6R,8S,11R)-11-iodo-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate (CID 11239097) is 2-[(2R,3S,6R,8S,11R)-11-iodo-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,6R,8S,11R)-11-iodo-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,6R,8S,11R)-11-iodo-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)O[C@H](CCOC(=O)C(C)(C)C)CC[C@H]2I)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2R,3S,6R,8S,11R)-11-iodo-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 BLGNJXPZRXQTJD-GXDGBRLQSA-N. The full InChI is InChI=1S/C29H53IO5Si/c1-20(2)36(21(3)4,22(5)6)33-18-11-12-25-23(7)15-17-29(35-25)26(30)14-13-24(34-29)16-19-32-27(31)28(8,9)10/h15,17,20-26H,11-14,16,18-19H2,1-10H3/t23-,24-,25+,26+,29+/m0/s1.
What are the key properties of 2-[(2R,3S,6R,8S,11R)-11-iodo-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,6R,8S,11R)-11-iodo-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 636.73 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R,8S,11R)-11-iodo-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 11239097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).