(4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one

C53H77NO10SSi — CID 102260366

IUPAC(4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC1(CCCC[C@@H](C/C=C/[C@@H]2OC(C)(C)O[C@H]([C@]3(CO[Si](C)(C)C(C)(C)C)COC(=O)N3Cc3ccccc3)[C@@H]2OCc2ccccc2)S(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C53H77NO10SSi/c1-9-10-11-22-34-53(60-36-37-61-53)35-23-21-31-45(65(56,57)44-29-19-14-20-30-44)32-24-33-46-47(58-39-43-27-17-13-18-28-43)48(64-51(5,6)63-46)52(41-62-66(7,8)50(2,3)4)40-59-49(55)54(52)38-42-25-15-12-16-26-42/h12-20,24-30,33,45-48H,9-11,21-23,31-32,34-41H2,1-8H3/b33-24+/t45-,46-,47+,48-,52+/m0/s1
InChIKeyXJYYHGODTQJEBZ-VWHXUJRPSA-N
MW948.35 g/mol
LogP11.57
Rot. Bonds24

About (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one

(4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one (PubChem CID 102260366) has the molecular formula C53H77NO10SSi and a molecular weight of 948.35 g/mol. Its IUPAC name is (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
PubChem CID102260366
Molecular FormulaC53H77NO10SSi
Molecular Weight948.35 g/mol
Exact Mass947.50
IUPAC Name(4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC1(CCCC[C@@H](C/C=C/[C@@H]2OC(C)(C)O[C@H]([C@]3(CO[Si](C)(C)C(C)(C)C)COC(=O)N3Cc3ccccc3)[C@@H]2OCc2ccccc2)S(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C53H77NO10SSi/c1-9-10-11-22-34-53(60-36-37-61-53)35-23-21-31-45(65(56,57)44-29-19-14-20-30-44)32-24-33-46-47(58-39-43-27-17-13-18-28-43)48(64-51(5,6)63-46)52(41-62-66(7,8)50(2,3)4)40-59-49(55)54(52)38-42-25-15-12-16-26-42/h12-20,24-30,33,45-48H,9-11,21-23,31-32,34-41H2,1-8H3/b33-24+/t45-,46-,47+,48-,52+/m0/s1
InChIKeyXJYYHGODTQJEBZ-VWHXUJRPSA-N
XLogP11.57
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.35
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one (CID 102260366) is (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one is CCCCCCC1(CCCC[C@@H](C/C=C/[C@@H]2OC(C)(C)O[C@H]([C@]3(CO[Si](C)(C)C(C)(C)C)COC(=O)N3Cc3ccccc3)[C@@H]2OCc2ccccc2)S(=O)(=O)c2ccccc2)OCCO1.
What is the InChIKey of (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
The InChIKey is XJYYHGODTQJEBZ-VWHXUJRPSA-N. The full InChI is InChI=1S/C53H77NO10SSi/c1-9-10-11-22-34-53(60-36-37-61-53)35-23-21-31-45(65(56,57)44-29-19-14-20-30-44)32-24-33-46-47(58-39-43-27-17-13-18-28-43)48(64-51(5,6)63-46)52(41-62-66(7,8)50(2,3)4)40-59-49(55)54(52)38-42-25-15-12-16-26-42/h12-20,24-30,33,45-48H,9-11,21-23,31-32,34-41H2,1-8H3/b33-24+/t45-,46-,47+,48-,52+/m0/s1.
What are the key properties of (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
(4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 948.35 g/mol, XLogP of 11.57, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102260366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).