(2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one

C30H60O5Si2 — CID 101382905

About (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one

(2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one (PubChem CID 101382905) has the molecular formula C30H60O5Si2 and a molecular weight of 556.98 g/mol. Its IUPAC name is (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one.

Molecular Properties

• Compound Name: (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
• PubChem CID: 101382905
• Molecular Formula: C30H60O5Si2
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.40
• IUPAC Name: (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
• SMILES: CC(C)[Si](OCCCC[C@@H]1O[C@]12OC(=O)[C@@H]2CCCCO[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C30H60O5Si2/c1-21(2)36(22(3)4,23(5)6)32-19-15-13-17-27-29(31)35-30(27)28(34-30)18-14-16-20-33-37(24(7)8,25(9)10)26(11)12/h21-28H,13-20H2,1-12H3/t27-,28-,30+/m0/s1
• InChIKey: SWYHGPKQTTUPRK-TWLDFKIOSA-N
• XLogP: 8.98
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one?

The IUPAC name of (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one (CID 101382905) is (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one.

What is the SMILES notation for (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one?

The canonical SMILES for (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one is CC(C)[Si](OCCCC[C@@H]1O[C@]12OC(=O)[C@@H]2CCCCO[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one?

The InChIKey is SWYHGPKQTTUPRK-TWLDFKIOSA-N. The full InChI is InChI=1S/C30H60O5Si2/c1-21(2)36(22(3)4,23(5)6)32-19-15-13-17-27-29(31)35-30(27)28(34-30)18-14-16-20-33-37(24(7)8,25(9)10)26(11)12/h21-28H,13-20H2,1-12H3/t27-,28-,30+/m0/s1.

What are the key properties of (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one?

(2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one has a molecular weight of 556.98 g/mol, XLogP of 8.98, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one is sourced from PubChem (CID 101382905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).