[(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate

C29H56O5Si — CID 11432259

IUPAC[(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@H]1O[C@H](CCC[C@H](O)CCOC(=O)C(C)(C)C)C=C[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C29H56O5Si/c1-21(2)35(22(3)4,23(5)6)33-19-12-15-27-24(7)16-17-26(34-27)14-11-13-25(30)18-20-32-28(31)29(8,9)10/h16-17,21-27,30H,11-15,18-20H2,1-10H3/t24-,25-,26+,27+/m0/s1
InChIKeyLGPWSTJVNGYPAF-GWMMUDDPSA-N
MW512.85 g/mol
LogP7.43
Rot. Bonds15

About [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate

[(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate (PubChem CID 11432259) has the molecular formula C29H56O5Si and a molecular weight of 512.85 g/mol. Its IUPAC name is [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate
PubChem CID11432259
Molecular FormulaC29H56O5Si
Molecular Weight512.85 g/mol
Exact Mass512.39
IUPAC Name[(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@H]1O[C@H](CCC[C@H](O)CCOC(=O)C(C)(C)C)C=C[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C29H56O5Si/c1-21(2)35(22(3)4,23(5)6)33-19-12-15-27-24(7)16-17-26(34-27)14-11-13-25(30)18-20-32-28(31)29(8,9)10/h16-17,21-27,30H,11-15,18-20H2,1-10H3/t24-,25-,26+,27+/m0/s1
InChIKeyLGPWSTJVNGYPAF-GWMMUDDPSA-N
XLogP7.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 57.43
H-Bond Donors ≤ 51
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 [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate (CID 11432259) is [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate is CC(C)[Si](OCCC[C@H]1O[C@H](CCC[C@H](O)CCOC(=O)C(C)(C)C)C=C[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate?
The InChIKey is LGPWSTJVNGYPAF-GWMMUDDPSA-N. The full InChI is InChI=1S/C29H56O5Si/c1-21(2)35(22(3)4,23(5)6)33-19-12-15-27-24(7)16-17-26(34-27)14-11-13-25(30)18-20-32-28(31)29(8,9)10/h16-17,21-27,30H,11-15,18-20H2,1-10H3/t24-,25-,26+,27+/m0/s1.
What are the key properties of [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate?
[(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate has a molecular weight of 512.85 g/mol, XLogP of 7.43, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-6-[(2R,3S,6R)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-3,6-dihydro-2H-pyran-6-yl]hexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11432259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).