1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone

C29H58O5Si2 — CID 11017019

About 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone

1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone (PubChem CID 11017019) has the molecular formula C29H58O5Si2 and a molecular weight of 542.95 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone
• PubChem CID: 11017019
• Molecular Formula: C29H58O5Si2
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.38
• IUPAC Name: 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone
• SMILES: CC(=O)[C@H]1O[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O2)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
• InChI: InChI=1S/C29H58O5Si2/c1-18(2)24-19(3)23(33-35(13,14)27(7,8)9)17-29(31-24)21(5)25(20(4)26(32-29)22(6)30)34-36(15,16)28(10,11)12/h18-21,23-26H,17H2,1-16H3/t19-,20-,21-,23+,24+,25+,26-,29-/m0/s1
• InChIKey: QLSCGILZJHWBSV-BDBHNICPSA-N
• XLogP: 7.80
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone?

The IUPAC name of 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone (CID 11017019) is 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone.

What is the SMILES notation for 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone?

The canonical SMILES for 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone is CC(=O)[C@H]1O[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O2)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.

What is the InChIKey of 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone?

The InChIKey is QLSCGILZJHWBSV-BDBHNICPSA-N. The full InChI is InChI=1S/C29H58O5Si2/c1-18(2)24-19(3)23(33-35(13,14)27(7,8)9)17-29(31-24)21(5)25(20(4)26(32-29)22(6)30)34-36(15,16)28(10,11)12/h18-21,23-26H,17H2,1-16H3/t19-,20-,21-,23+,24+,25+,26-,29-/m0/s1.

What are the key properties of 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone?

1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone has a molecular weight of 542.95 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone is sourced from PubChem (CID 11017019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).