(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal

C25H42O4Si — CID 11080584

About (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal

(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal (PubChem CID 11080584) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal.

Molecular Properties

• Compound Name: (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
• PubChem CID: 11080584
• Molecular Formula: C25H42O4Si
• Molecular Weight: 434.69 g/mol
• Exact Mass: 434.29
• IUPAC Name: (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
• SMILES: C[C@@H]1[C@H]([C@H](C)COCc2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1[C@H](C)C=O
• InChI: InChI=1S/C25H42O4Si/c1-18(15-26)22-20(3)23(19(2)16-27-17-21-13-11-10-12-14-21)29-30(28-22,24(4,5)6)25(7,8)9/h10-15,18-20,22-23H,16-17H2,1-9H3/t18-,19-,20+,22-,23+/m1/s1
• InChIKey: VXNITDQYBJHELO-FQVVGKCUSA-N
• XLogP: 6.14
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?

The IUPAC name of (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal (CID 11080584) is (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal.

What is the SMILES notation for (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?

The canonical SMILES for (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal is C[C@@H]1[C@H]([C@H](C)COCc2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1[C@H](C)C=O.

What is the InChIKey of (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?

The InChIKey is VXNITDQYBJHELO-FQVVGKCUSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-18(15-26)22-20(3)23(19(2)16-27-17-21-13-11-10-12-14-21)29-30(28-22,24(4,5)6)25(7,8)9/h10-15,18-20,22-23H,16-17H2,1-9H3/t18-,19-,20+,22-,23+/m1/s1.

What are the key properties of (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?

(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal has a molecular weight of 434.69 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal is sourced from PubChem (CID 11080584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).