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

C29H59IO5Si3 — CID 140867325

IUPAC(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol
SMILESC=CC[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/C29H59IO5Si3/c1-17-18-21-23(31)25(34-37(13,14)28(5,6)7)26(35-38(15,16)29(8,9)10)24(32-21)22(19-20-30)33-36(11,12)27(2,3)4/h17,19-26,31H,1,18H2,2-16H3/b20-19+/t21-,22-,23-,24-,25-,26+/m0/s1
InChIKeyKGPOBZXBAWUVAD-JEXFNBAASA-N
MW698.95 g/mol
LogP8.81
Rot. Bonds10

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

(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol (PubChem CID 140867325) has the molecular formula C29H59IO5Si3 and a molecular weight of 698.95 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol
PubChem CID140867325
Molecular FormulaC29H59IO5Si3
Molecular Weight698.95 g/mol
Exact Mass698.27
IUPAC Name(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol
SMILESC=CC[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/C29H59IO5Si3/c1-17-18-21-23(31)25(34-37(13,14)28(5,6)7)26(35-38(15,16)29(8,9)10)24(32-21)22(19-20-30)33-36(11,12)27(2,3)4/h17,19-26,31H,1,18H2,2-16H3/b20-19+/t21-,22-,23-,24-,25-,26+/m0/s1
InChIKeyKGPOBZXBAWUVAD-JEXFNBAASA-N
XLogP8.81
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 58.81
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)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol?
The IUPAC name of (2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol (CID 140867325) is (2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol?
The canonical SMILES for (2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol is C=CC[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)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol?
The InChIKey is KGPOBZXBAWUVAD-JEXFNBAASA-N. The full InChI is InChI=1S/C29H59IO5Si3/c1-17-18-21-23(31)25(34-37(13,14)28(5,6)7)26(35-38(15,16)29(8,9)10)24(32-21)22(19-20-30)33-36(11,12)27(2,3)4/h17,19-26,31H,1,18H2,2-16H3/b20-19+/t21-,22-,23-,24-,25-,26+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol?
(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol has a molecular weight of 698.95 g/mol, XLogP of 8.81, 10 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)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol is sourced from PubChem (CID 140867325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).