(1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one

C16H24O6 — CID 10495303

IUPAC(1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one
SMILESCCCCOC1C[C@]23OCC(C)(C)[C@H]2OC(=O)[C@@]1(C(C)=O)O3
InChIInChI=1S/C16H24O6/c1-5-6-7-19-11-8-15-12(14(3,4)9-20-15)21-13(18)16(11,22-15)10(2)17/h11-12H,5-9H2,1-4H3/t11?,12-,15-,16+/m1/s1
InChIKeyLLUDUCZJXUYFGT-ARQBPDDDSA-N
MW312.36 g/mol
LogP1.60
Rot. Bonds5

About (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one

(1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one (PubChem CID 10495303) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one.

Molecular Properties

Compound Name(1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one
PubChem CID10495303
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one
SMILESCCCCOC1C[C@]23OCC(C)(C)[C@H]2OC(=O)[C@@]1(C(C)=O)O3
InChIInChI=1S/C16H24O6/c1-5-6-7-19-11-8-15-12(14(3,4)9-20-15)21-13(18)16(11,22-15)10(2)17/h11-12H,5-9H2,1-4H3/t11?,12-,15-,16+/m1/s1
InChIKeyLLUDUCZJXUYFGT-ARQBPDDDSA-N
XLogP1.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one?
The IUPAC name of (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one (CID 10495303) is (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one.
What is the SMILES notation for (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one?
The canonical SMILES for (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one is CCCCOC1C[C@]23OCC(C)(C)[C@H]2OC(=O)[C@@]1(C(C)=O)O3.
What is the InChIKey of (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one?
The InChIKey is LLUDUCZJXUYFGT-ARQBPDDDSA-N. The full InChI is InChI=1S/C16H24O6/c1-5-6-7-19-11-8-15-12(14(3,4)9-20-15)21-13(18)16(11,22-15)10(2)17/h11-12H,5-9H2,1-4H3/t11?,12-,15-,16+/m1/s1.
What are the key properties of (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one?
(1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one has a molecular weight of 312.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one is sourced from PubChem (CID 10495303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).