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]ethanol

C24H45IO4Si — CID 11467009

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]ethanol
SMILESCC(C)[Si](OCCC[C@H]1O[C@@]2(C=C[C@@H]1C)O[C@H](CCO)CC[C@H]2I)(C(C)C)C(C)C
InChIInChI=1S/C24H45IO4Si/c1-17(2)30(18(3)4,19(5)6)27-16-8-9-22-20(7)12-14-24(29-22)23(25)11-10-21(28-24)13-15-26/h12,14,17-23,26H,8-11,13,15-16H2,1-7H3/t20-,21-,22+,23+,24+/m0/s1
InChIKeyNGRUWVANVSZVHH-QJUOVVKFSA-N
MW552.61 g/mol
LogP6.61
Rot. Bonds10

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]ethanol

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]ethanol (PubChem CID 11467009) has the molecular formula C24H45IO4Si and a molecular weight of 552.61 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]ethanol.

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]ethanol
PubChem CID11467009
Molecular FormulaC24H45IO4Si
Molecular Weight552.61 g/mol
Exact Mass552.21
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]ethanol
SMILESCC(C)[Si](OCCC[C@H]1O[C@@]2(C=C[C@@H]1C)O[C@H](CCO)CC[C@H]2I)(C(C)C)C(C)C
InChIInChI=1S/C24H45IO4Si/c1-17(2)30(18(3)4,19(5)6)27-16-8-9-22-20(7)12-14-24(29-22)23(25)11-10-21(28-24)13-15-26/h12,14,17-23,26H,8-11,13,15-16H2,1-7H3/t20-,21-,22+,23+,24+/m0/s1
InChIKeyNGRUWVANVSZVHH-QJUOVVKFSA-N
XLogP6.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]ethanol 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]ethanol?
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]ethanol (CID 11467009) 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]ethanol.
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]ethanol?
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]ethanol is CC(C)[Si](OCCC[C@H]1O[C@@]2(C=C[C@@H]1C)O[C@H](CCO)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]ethanol?
The InChIKey is NGRUWVANVSZVHH-QJUOVVKFSA-N. The full InChI is InChI=1S/C24H45IO4Si/c1-17(2)30(18(3)4,19(5)6)27-16-8-9-22-20(7)12-14-24(29-22)23(25)11-10-21(28-24)13-15-26/h12,14,17-23,26H,8-11,13,15-16H2,1-7H3/t20-,21-,22+,23+,24+/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]ethanol?
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]ethanol has a molecular weight of 552.61 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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]ethanol is sourced from PubChem (CID 11467009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).