(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol

C40H74O9SSi2 — CID 10898068

IUPAC(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)C(O)C([C@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H74O9SSi2/c1-26(24-44-51(15,16)37(5,6)7)32-34(48-39(11,12)46-32)28(3)31(41)36(50(42,43)30-22-20-19-21-23-30)29(4)35-33(47-40(13,14)49-35)27(2)25-45-52(17,18)38(8,9)10/h19-23,26-29,31-36,41H,24-25H2,1-18H3/t26-,27-,28-,29+,31?,32-,33-,34-,35-,36?/m0/s1
InChIKeyQXQPBWCDRUNVOF-OASGPSSYSA-N
MW787.26 g/mol
LogP8.82
Rot. Bonds15

About (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol

(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol (PubChem CID 10898068) has the molecular formula C40H74O9SSi2 and a molecular weight of 787.26 g/mol. Its IUPAC name is (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol.

Molecular Properties

Compound Name(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
PubChem CID10898068
Molecular FormulaC40H74O9SSi2
Molecular Weight787.26 g/mol
Exact Mass786.46
IUPAC Name(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)C(O)C([C@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H74O9SSi2/c1-26(24-44-51(15,16)37(5,6)7)32-34(48-39(11,12)46-32)28(3)31(41)36(50(42,43)30-22-20-19-21-23-30)29(4)35-33(47-40(13,14)49-35)27(2)25-45-52(17,18)38(8,9)10/h19-23,26-29,31-36,41H,24-25H2,1-18H3/t26-,27-,28-,29+,31?,32-,33-,34-,35-,36?/m0/s1
InChIKeyQXQPBWCDRUNVOF-OASGPSSYSA-N
XLogP8.82
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.26
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol?
The IUPAC name of (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol (CID 10898068) is (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol.
What is the SMILES notation for (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol?
The canonical SMILES for (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol is C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)C(O)C([C@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol?
The InChIKey is QXQPBWCDRUNVOF-OASGPSSYSA-N. The full InChI is InChI=1S/C40H74O9SSi2/c1-26(24-44-51(15,16)37(5,6)7)32-34(48-39(11,12)46-32)28(3)31(41)36(50(42,43)30-22-20-19-21-23-30)29(4)35-33(47-40(13,14)49-35)27(2)25-45-52(17,18)38(8,9)10/h19-23,26-29,31-36,41H,24-25H2,1-18H3/t26-,27-,28-,29+,31?,32-,33-,34-,35-,36?/m0/s1.
What are the key properties of (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol?
(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol has a molecular weight of 787.26 g/mol, XLogP of 8.82, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol is sourced from PubChem (CID 10898068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).