(2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol

C30H61IO5Si3 — CID 140867306

IUPAC(2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol
SMILESC=CCC[C@@H]1O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C30H61IO5Si3/c1-17-18-19-22-24(32)26(35-38(13,14)29(5,6)7)27(36-39(15,16)30(8,9)10)25(33-22)23(20-21-31)34-37(11,12)28(2,3)4/h17,20-27,32H,1,18-19H2,2-16H3/b21-20+/t22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyRZRBNJCLYJJJMJ-DBESYEHWSA-N
MW712.98 g/mol
LogP9.20
Rot. Bonds11

About (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol

(2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol (PubChem CID 140867306) has the molecular formula C30H61IO5Si3 and a molecular weight of 712.98 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol
PubChem CID140867306
Molecular FormulaC30H61IO5Si3
Molecular Weight712.98 g/mol
Exact Mass712.29
IUPAC Name(2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol
SMILESC=CCC[C@@H]1O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C30H61IO5Si3/c1-17-18-19-22-24(32)26(35-38(13,14)29(5,6)7)27(36-39(15,16)30(8,9)10)25(33-22)23(20-21-31)34-37(11,12)28(2,3)4/h17,20-27,32H,1,18-19H2,2-16H3/b21-20+/t22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyRZRBNJCLYJJJMJ-DBESYEHWSA-N
XLogP9.20
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol?
The IUPAC name of (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol (CID 140867306) is (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol is C=CCC[C@@H]1O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol?
The InChIKey is RZRBNJCLYJJJMJ-DBESYEHWSA-N. The full InChI is InChI=1S/C30H61IO5Si3/c1-17-18-19-22-24(32)26(35-38(13,14)29(5,6)7)27(36-39(15,16)30(8,9)10)25(33-22)23(20-21-31)34-37(11,12)28(2,3)4/h17,20-27,32H,1,18-19H2,2-16H3/b21-20+/t22-,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol?
(2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol has a molecular weight of 712.98 g/mol, XLogP of 9.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-but-3-enyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-3-ol is sourced from PubChem (CID 140867306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).