(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

C25H46O5Si — CID 135023110

IUPAC(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H46O5Si/c1-9-10-11-12-13-14-20-23-21(28-25(5,6)29-23)17-15-19(16-18-22(26)27-20)30-31(7,8)24(2,3)4/h15,17,19-21,23H,9-14,16,18H2,1-8H3/b17-15+/t19-,20-,21+,23-/m1/s1
InChIKeyCDXQDASQYHJBRN-ZMTBLTFVSA-N
MW454.72 g/mol
LogP6.52
Rot. Bonds8

About (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (PubChem CID 135023110) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.

Molecular Properties

Compound Name(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
PubChem CID135023110
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H46O5Si/c1-9-10-11-12-13-14-20-23-21(28-25(5,6)29-23)17-15-19(16-18-22(26)27-20)30-31(7,8)24(2,3)4/h15,17,19-21,23H,9-14,16,18H2,1-8H3/b17-15+/t19-,20-,21+,23-/m1/s1
InChIKeyCDXQDASQYHJBRN-ZMTBLTFVSA-N
XLogP6.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The IUPAC name of (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (CID 135023110) is (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.
What is the SMILES notation for (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The canonical SMILES for (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is CCCCCCC[C@H]1OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The InChIKey is CDXQDASQYHJBRN-ZMTBLTFVSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-9-10-11-12-13-14-20-23-21(28-25(5,6)29-23)17-15-19(16-18-22(26)27-20)30-31(7,8)24(2,3)4/h15,17,19-21,23H,9-14,16,18H2,1-8H3/b17-15+/t19-,20-,21+,23-/m1/s1.
What are the key properties of (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one has a molecular weight of 454.72 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is sourced from PubChem (CID 135023110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).