(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal

C33H66O8Si2 — CID 24860181

IUPAC(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal
SMILESCOCO[C@H]([C@@H](C)C=O)[C@@H](C)/C=C\[C@H](C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC
InChIInChI=1S/C33H66O8Si2/c1-23(29(24(2)20-34)38-22-36-12)17-18-27(37-21-35-11)19-28-25(3)30(40-42(13,14)32(5,6)7)26(4)31(39-28)41-43(15,16)33(8,9)10/h17-18,20,23-31H,19,21-22H2,1-16H3/b18-17-/t23-,24-,25-,26+,27+,28-,29-,30-,31-/m0/s1
InChIKeyAKXQAELMMDZHCZ-OUOWRQQWSA-N
MW647.06 g/mol
LogP7.79
Rot. Bonds17

About (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal

(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal (PubChem CID 24860181) has the molecular formula C33H66O8Si2 and a molecular weight of 647.06 g/mol. Its IUPAC name is (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal.

Molecular Properties

Compound Name(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal
PubChem CID24860181
Molecular FormulaC33H66O8Si2
Molecular Weight647.06 g/mol
Exact Mass646.43
IUPAC Name(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal
SMILESCOCO[C@H]([C@@H](C)C=O)[C@@H](C)/C=C\[C@H](C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC
InChIInChI=1S/C33H66O8Si2/c1-23(29(24(2)20-34)38-22-36-12)17-18-27(37-21-35-11)19-28-25(3)30(40-42(13,14)32(5,6)7)26(4)31(39-28)41-43(15,16)33(8,9)10/h17-18,20,23-31H,19,21-22H2,1-16H3/b18-17-/t23-,24-,25-,26+,27+,28-,29-,30-,31-/m0/s1
InChIKeyAKXQAELMMDZHCZ-OUOWRQQWSA-N
XLogP7.79
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.06
LogP ≤ 57.79
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal?
The IUPAC name of (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal (CID 24860181) is (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal.
What is the SMILES notation for (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal?
The canonical SMILES for (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal is COCO[C@H]([C@@H](C)C=O)[C@@H](C)/C=C\[C@H](C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC.
What is the InChIKey of (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal?
The InChIKey is AKXQAELMMDZHCZ-OUOWRQQWSA-N. The full InChI is InChI=1S/C33H66O8Si2/c1-23(29(24(2)20-34)38-22-36-12)17-18-27(37-21-35-11)19-28-25(3)30(40-42(13,14)32(5,6)7)26(4)31(39-28)41-43(15,16)33(8,9)10/h17-18,20,23-31H,19,21-22H2,1-16H3/b18-17-/t23-,24-,25-,26+,27+,28-,29-,30-,31-/m0/s1.
What are the key properties of (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal?
(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal has a molecular weight of 647.06 g/mol, XLogP of 7.79, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal is sourced from PubChem (CID 24860181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).