1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one

C28H46O6Si — CID 11318128

About 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one

1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one (PubChem CID 11318128) has the molecular formula C28H46O6Si and a molecular weight of 506.76 g/mol. Its IUPAC name is 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
• PubChem CID: 11318128
• Molecular Formula: C28H46O6Si
• Molecular Weight: 506.76 g/mol
• Exact Mass: 506.31
• IUPAC Name: 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
• SMILES: CCC(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COCc3ccccc3)O2)O1
• InChI: InChI=1S/C28H46O6Si/c1-8-22(29)14-23-15-24(30-5)17-28(32-23)18-25(34-35(6,7)27(2,3)4)16-26(33-28)20-31-19-21-12-10-9-11-13-21/h9-13,23-26H,8,14-20H2,1-7H3/t23-,24+,25+,26-,28-/m1/s1
• InChIKey: QSLLKEMCRYPPGM-BZTMQRDQSA-N
• XLogP: 6.03
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one?

The IUPAC name of 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one (CID 11318128) is 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one.

What is the SMILES notation for 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one?

The canonical SMILES for 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one is CCC(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COCc3ccccc3)O2)O1.

What is the InChIKey of 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one?

The InChIKey is QSLLKEMCRYPPGM-BZTMQRDQSA-N. The full InChI is InChI=1S/C28H46O6Si/c1-8-22(29)14-23-15-24(30-5)17-28(32-23)18-25(34-35(6,7)27(2,3)4)16-26(33-28)20-31-19-21-12-10-9-11-13-21/h9-13,23-26H,8,14-20H2,1-7H3/t23-,24+,25+,26-,28-/m1/s1.

What are the key properties of 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one?

1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one has a molecular weight of 506.76 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one is sourced from PubChem (CID 11318128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).