(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol

C22H36O5Si — CID 24767034

IUPAC(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol
SMILESCC1(C)O[C@H]([C@@H]2CCC(O)O2)[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)O1
InChIInChI=1S/C22H36O5Si/c1-21(2,3)28(6,7)27-18(15-11-9-8-10-12-15)20-19(25-22(4,5)26-20)16-13-14-17(23)24-16/h8-12,16-20,23H,13-14H2,1-7H3/t16-,17?,18-,19+,20+/m0/s1
InChIKeyPNFMFUYSHYJXQD-FCFHUKJJSA-N
MW408.61 g/mol
LogP4.77
Rot. Bonds5

About (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol

(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol (PubChem CID 24767034) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol.

Molecular Properties

Compound Name(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol
PubChem CID24767034
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Name(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol
SMILESCC1(C)O[C@H]([C@@H]2CCC(O)O2)[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)O1
InChIInChI=1S/C22H36O5Si/c1-21(2,3)28(6,7)27-18(15-11-9-8-10-12-15)20-19(25-22(4,5)26-20)16-13-14-17(23)24-16/h8-12,16-20,23H,13-14H2,1-7H3/t16-,17?,18-,19+,20+/m0/s1
InChIKeyPNFMFUYSHYJXQD-FCFHUKJJSA-N
XLogP4.77
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 10983727
tert-butyl-dimethyl-[(S)-phenyl-[(2R,3S)-3-phenyloxiran-2-yl]methoxy]silane
CID 11078347
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
(4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 10553778
(5S)-5-[(4R,5R)-5-[(R)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 24767235
(4S,5R,6R)-4-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-2,2-dimethyl-6-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-5-ol
CID 11216240
(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 24854401
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260
[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 71559955

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol?
The IUPAC name of (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol (CID 24767034) is (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol.
What is the SMILES notation for (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol?
The canonical SMILES for (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol is CC1(C)O[C@H]([C@@H]2CCC(O)O2)[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)O1.
What is the InChIKey of (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol?
The InChIKey is PNFMFUYSHYJXQD-FCFHUKJJSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-21(2,3)28(6,7)27-18(15-11-9-8-10-12-15)20-19(25-22(4,5)26-20)16-13-14-17(23)24-16/h8-12,16-20,23H,13-14H2,1-7H3/t16-,17?,18-,19+,20+/m0/s1.
What are the key properties of (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol?
(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol has a molecular weight of 408.61 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol is sourced from PubChem (CID 24767034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).