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

C27H51BrO5Si — CID 160728436

IUPAC3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol
SMILESC=C1C(C[C@@H]2O[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CBr)O[C@@H](CCCO)C[C@H]1C
InChIInChI=1S/C27H51BrO5Si/c1-10-20(33-34(8,9)27(4,5)6)15-25-26(30-7)22(17-28)24(32-25)16-23-19(3)18(2)14-21(31-23)12-11-13-29/h18,20-26,29H,3,10-17H2,1-2,4-9H3/t18-,20-,21+,22+,23?,24+,25-,26-/m1/s1
InChIKeyNTCNXNHSPKBMBY-QEPZKLNJSA-N
MW563.69 g/mol
LogP6.48
Rot. Bonds12

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

3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol (PubChem CID 160728436) has the molecular formula C27H51BrO5Si and a molecular weight of 563.69 g/mol. Its IUPAC name is 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol
PubChem CID160728436
Molecular FormulaC27H51BrO5Si
Molecular Weight563.69 g/mol
Exact Mass562.27
IUPAC Name3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol
SMILESC=C1C(C[C@@H]2O[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CBr)O[C@@H](CCCO)C[C@H]1C
InChIInChI=1S/C27H51BrO5Si/c1-10-20(33-34(8,9)27(4,5)6)15-25-26(30-7)22(17-28)24(32-25)16-23-19(3)18(2)14-21(31-23)12-11-13-29/h18,20-26,29H,3,10-17H2,1-2,4-9H3/t18-,20-,21+,22+,23?,24+,25-,26-/m1/s1
InChIKeyNTCNXNHSPKBMBY-QEPZKLNJSA-N
XLogP6.48
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol (CID 160728436) is 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol is C=C1C(C[C@@H]2O[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CBr)O[C@@H](CCCO)C[C@H]1C.
What is the InChIKey of 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
The InChIKey is NTCNXNHSPKBMBY-QEPZKLNJSA-N. The full InChI is InChI=1S/C27H51BrO5Si/c1-10-20(33-34(8,9)27(4,5)6)15-25-26(30-7)22(17-28)24(32-25)16-23-19(3)18(2)14-21(31-23)12-11-13-29/h18,20-26,29H,3,10-17H2,1-2,4-9H3/t18-,20-,21+,22+,23?,24+,25-,26-/m1/s1.
What are the key properties of 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol has a molecular weight of 563.69 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(bromomethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol is sourced from PubChem (CID 160728436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).