(1S)-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]-3-trimethylsilylprop-2-yn-1-ol

C33H66O5Si3 — CID 11104127

About (1S)-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]-3-trimethylsilylprop-2-yn-1-ol

(1S)-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]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 11104127) has the molecular formula C33H66O5Si3 and a molecular weight of 627.14 g/mol. Its IUPAC name is (1S)-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]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

• Compound Name: (1S)-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]-3-trimethylsilylprop-2-yn-1-ol
• PubChem CID: 11104127
• Molecular Formula: C33H66O5Si3
• Molecular Weight: 627.14 g/mol
• Exact Mass: 626.42
• IUPAC Name: (1S)-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]-3-trimethylsilylprop-2-yn-1-ol
• SMILES: CC(C)[C@H]1O[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)O[C@H]([C@@H](O)C#C[Si](C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C
• InChI: InChI=1S/C33H66O5Si3/c1-22(2)28-23(3)27(37-40(15,16)31(6,7)8)21-33(35-28)25(5)29(38-41(17,18)32(9,10)11)24(4)30(36-33)26(34)19-20-39(12,13)14/h22-30,34H,21H2,1-18H3/t23-,24-,25-,26-,27+,28+,29+,30-,33-/m0/s1
• InChIKey: ODAULEWIERVYMY-RXZHQPMFSA-N
• XLogP: 8.46
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.14
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-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]-3-trimethylsilylprop-2-yn-1-ol?

The IUPAC name of (1S)-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]-3-trimethylsilylprop-2-yn-1-ol (CID 11104127) is (1S)-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]-3-trimethylsilylprop-2-yn-1-ol.

What is the SMILES notation for (1S)-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]-3-trimethylsilylprop-2-yn-1-ol?

The canonical SMILES for (1S)-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]-3-trimethylsilylprop-2-yn-1-ol is CC(C)[C@H]1O[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)O[C@H]([C@@H](O)C#C[Si](C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C.

What is the InChIKey of (1S)-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]-3-trimethylsilylprop-2-yn-1-ol?

The InChIKey is ODAULEWIERVYMY-RXZHQPMFSA-N. The full InChI is InChI=1S/C33H66O5Si3/c1-22(2)28-23(3)27(37-40(15,16)31(6,7)8)21-33(35-28)25(5)29(38-41(17,18)32(9,10)11)24(4)30(36-33)26(34)19-20-39(12,13)14/h22-30,34H,21H2,1-18H3/t23-,24-,25-,26-,27+,28+,29+,30-,33-/m0/s1.

What are the key properties of (1S)-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]-3-trimethylsilylprop-2-yn-1-ol?

(1S)-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]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 627.14 g/mol, XLogP of 8.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-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]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 11104127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).