(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal

C25H50O6Si — CID 25052809

About (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal

(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal (PubChem CID 25052809) has the molecular formula C25H50O6Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal.

Molecular Properties

• Compound Name: (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
• PubChem CID: 25052809
• Molecular Formula: C25H50O6Si
• Molecular Weight: 474.76 g/mol
• Exact Mass: 474.34
• IUPAC Name: (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
• SMILES: CC[C@H](C=O)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
• InChI: InChI=1S/C25H50O6Si/c1-12-20(15-26)23(28-17-27-9)19(3)13-18(2)22-14-21(30-25(7,8)31-22)16-29-32(10,11)24(4,5)6/h15,18-23H,12-14,16-17H2,1-11H3/t18-,19-,20-,21+,22+,23-/m1/s1
• InChIKey: AKDBIAOHXLCYGB-LAAXVVMPSA-N
• XLogP: 5.79
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.76
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal?

The IUPAC name of (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal (CID 25052809) is (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal.

What is the SMILES notation for (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal?

The canonical SMILES for (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal is CC[C@H](C=O)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1.

What is the InChIKey of (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal?

The InChIKey is AKDBIAOHXLCYGB-LAAXVVMPSA-N. The full InChI is InChI=1S/C25H50O6Si/c1-12-20(15-26)23(28-17-27-9)19(3)13-18(2)22-14-21(30-25(7,8)31-22)16-29-32(10,11)24(4,5)6/h15,18-23H,12-14,16-17H2,1-11H3/t18-,19-,20-,21+,22+,23-/m1/s1.

What are the key properties of (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal?

(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal has a molecular weight of 474.76 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal is sourced from PubChem (CID 25052809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).