2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C31H62O8Si2 — CID 11308056

IUPAC2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOC[C@@H](C[C@H]1O[C@@](OC)([C@@H]2OC(C)(C)O[C@H]2CC=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O8Si2/c1-21-25(19-23(20-33-11)38-40(13,14)28(3,4)5)36-31(34-12,27-24(17-18-32)35-30(9,10)37-27)22(2)26(21)39-41(15,16)29(6,7)8/h18,21-27H,17,19-20H2,1-16H3/t21-,22+,23+,24-,25+,26-,27+,31+/m0/s1
InChIKeyFWALAWWKBIQJPS-LQQHBESESA-N
MW619.00 g/mol
LogP6.93
Rot. Bonds12

About 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 11308056) has the molecular formula C31H62O8Si2 and a molecular weight of 619.00 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID11308056
Molecular FormulaC31H62O8Si2
Molecular Weight619.00 g/mol
Exact Mass618.40
IUPAC Name2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOC[C@@H](C[C@H]1O[C@@](OC)([C@@H]2OC(C)(C)O[C@H]2CC=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O8Si2/c1-21-25(19-23(20-33-11)38-40(13,14)28(3,4)5)36-31(34-12,27-24(17-18-32)35-30(9,10)37-27)22(2)26(21)39-41(15,16)29(6,7)8/h18,21-27H,17,19-20H2,1-16H3/t21-,22+,23+,24-,25+,26-,27+,31+/m0/s1
InChIKeyFWALAWWKBIQJPS-LQQHBESESA-N
XLogP6.93
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.00
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 11308056) is 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is COC[C@@H](C[C@H]1O[C@@](OC)([C@@H]2OC(C)(C)O[C@H]2CC=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is FWALAWWKBIQJPS-LQQHBESESA-N. The full InChI is InChI=1S/C31H62O8Si2/c1-21-25(19-23(20-33-11)38-40(13,14)28(3,4)5)36-31(34-12,27-24(17-18-32)35-30(9,10)37-27)22(2)26(21)39-41(15,16)29(6,7)8/h18,21-27H,17,19-20H2,1-16H3/t21-,22+,23+,24-,25+,26-,27+,31+/m0/s1.
What are the key properties of 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 619.00 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 11308056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).