(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-(3-hydroxypropyl)oxan-3-ol

C29H61IO6Si3 — CID 140867321

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-(3-hydroxypropyl)oxan-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@@H](CCCO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H61IO6Si3/c1-27(2,3)37(10,11)34-22(18-19-30)24-26(36-39(14,15)29(7,8)9)25(35-38(12,13)28(4,5)6)23(32)21(33-24)17-16-20-31/h18-19,21-26,31-32H,16-17,20H2,1-15H3/b19-18+/t21-,22-,23-,24-,25-,26+/m0/s1
InChIKeyPWSOVHRYMOXTHY-WYNDZQAKSA-N
MW716.96 g/mol
LogP8.01
Rot. Bonds11

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-(3-hydroxypropyl)oxan-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-(3-hydroxypropyl)oxan-3-ol (PubChem CID 140867321) has the molecular formula C29H61IO6Si3 and a molecular weight of 716.96 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-(3-hydroxypropyl)oxan-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-(3-hydroxypropyl)oxan-3-ol
PubChem CID140867321
Molecular FormulaC29H61IO6Si3
Molecular Weight716.96 g/mol
Exact Mass716.28
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-(3-hydroxypropyl)oxan-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@@H](CCCO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H61IO6Si3/c1-27(2,3)37(10,11)34-22(18-19-30)24-26(36-39(14,15)29(7,8)9)25(35-38(12,13)28(4,5)6)23(32)21(33-24)17-16-20-31/h18-19,21-26,31-32H,16-17,20H2,1-15H3/b19-18+/t21-,22-,23-,24-,25-,26+/m0/s1
InChIKeyPWSOVHRYMOXTHY-WYNDZQAKSA-N
XLogP8.01
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.96
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3-hydroxypropyl)oxan-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-(3-hydroxypropyl)oxan-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-(3-hydroxypropyl)oxan-3-ol (CID 140867321) 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-(3-hydroxypropyl)oxan-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-(3-hydroxypropyl)oxan-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-(3-hydroxypropyl)oxan-3-ol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@@H](CCCO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.
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-(3-hydroxypropyl)oxan-3-ol?
The InChIKey is PWSOVHRYMOXTHY-WYNDZQAKSA-N. The full InChI is InChI=1S/C29H61IO6Si3/c1-27(2,3)37(10,11)34-22(18-19-30)24-26(36-39(14,15)29(7,8)9)25(35-38(12,13)28(4,5)6)23(32)21(33-24)17-16-20-31/h18-19,21-26,31-32H,16-17,20H2,1-15H3/b19-18+/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-(3-hydroxypropyl)oxan-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-(3-hydroxypropyl)oxan-3-ol has a molecular weight of 716.96 g/mol, XLogP of 8.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-hydroxypropyl)oxan-3-ol is sourced from PubChem (CID 140867321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).