(2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde

C24H44O9Si — CID 46934748

IUPAC(2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde
SMILESCOCO[C@H](C=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H44O9Si/c1-22(2,3)34(9,10)28-13-18-20(33-24(6,7)31-18)21-19-16(30-23(4,5)32-19)11-15(29-21)17(12-25)27-14-26-8/h12,15-21H,11,13-14H2,1-10H3/t15-,16-,17-,18-,19-,20+,21-/m1/s1
InChIKeyJDHXLFDFNYUGHO-OHEBNXRLSA-N
MW504.69 g/mol
LogP3.39
Rot. Bonds9

About (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde

(2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde (PubChem CID 46934748) has the molecular formula C24H44O9Si and a molecular weight of 504.69 g/mol. Its IUPAC name is (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde
PubChem CID46934748
Molecular FormulaC24H44O9Si
Molecular Weight504.69 g/mol
Exact Mass504.28
IUPAC Name(2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde
SMILESCOCO[C@H](C=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H44O9Si/c1-22(2,3)34(9,10)28-13-18-20(33-24(6,7)31-18)21-19-16(30-23(4,5)32-19)11-15(29-21)17(12-25)27-14-26-8/h12,15-21H,11,13-14H2,1-10H3/t15-,16-,17-,18-,19-,20+,21-/m1/s1
InChIKeyJDHXLFDFNYUGHO-OHEBNXRLSA-N
XLogP3.39
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde?
The IUPAC name of (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde (CID 46934748) is (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde.
What is the SMILES notation for (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde?
The canonical SMILES for (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde is COCO[C@H](C=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde?
The InChIKey is JDHXLFDFNYUGHO-OHEBNXRLSA-N. The full InChI is InChI=1S/C24H44O9Si/c1-22(2,3)34(9,10)28-13-18-20(33-24(6,7)31-18)21-19-16(30-23(4,5)32-19)11-15(29-21)17(12-25)27-14-26-8/h12,15-21H,11,13-14H2,1-10H3/t15-,16-,17-,18-,19-,20+,21-/m1/s1.
What are the key properties of (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde?
(2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde has a molecular weight of 504.69 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde is sourced from PubChem (CID 46934748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).