1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol

C34H68O7Si2 — CID 174011104

IUPAC1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CC(C)O
InChIInChI=1S/C34H68O7Si2/c1-23-18-26(16-15-17-35)39-29(25(23)3)21-30-28(19-24(2)36)32(37-10)31(40-30)20-27(41-43(13,14)34(7,8)9)22-38-42(11,12)33(4,5)6/h23-24,26-32,35-36H,3,15-22H2,1-2,4-14H3/t23-,24?,26+,27?,28+,29-,30+,31-,32-/m1/s1
InChIKeyPIVRJGALTLUIPI-HPGGWGDFSA-N
MW645.08 g/mol
LogP7.47
Rot. Bonds15

About 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol

1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol (PubChem CID 174011104) has the molecular formula C34H68O7Si2 and a molecular weight of 645.08 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol
PubChem CID174011104
Molecular FormulaC34H68O7Si2
Molecular Weight645.08 g/mol
Exact Mass644.45
IUPAC Name1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CC(C)O
InChIInChI=1S/C34H68O7Si2/c1-23-18-26(16-15-17-35)39-29(25(23)3)21-30-28(19-24(2)36)32(37-10)31(40-30)20-27(41-43(13,14)34(7,8)9)22-38-42(11,12)33(4,5)6/h23-24,26-32,35-36H,3,15-22H2,1-2,4-14H3/t23-,24?,26+,27?,28+,29-,30+,31-,32-/m1/s1
InChIKeyPIVRJGALTLUIPI-HPGGWGDFSA-N
XLogP7.47
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.08
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol?
The IUPAC name of 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol (CID 174011104) is 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol?
The canonical SMILES for 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol is C=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CC(C)O.
What is the InChIKey of 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol?
The InChIKey is PIVRJGALTLUIPI-HPGGWGDFSA-N. The full InChI is InChI=1S/C34H68O7Si2/c1-23-18-26(16-15-17-35)39-29(25(23)3)21-30-28(19-24(2)36)32(37-10)31(40-30)20-27(41-43(13,14)34(7,8)9)22-38-42(11,12)33(4,5)6/h23-24,26-32,35-36H,3,15-22H2,1-2,4-14H3/t23-,24?,26+,27?,28+,29-,30+,31-,32-/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol?
1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol has a molecular weight of 645.08 g/mol, XLogP of 7.47, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol is sourced from PubChem (CID 174011104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).