(6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate

C17H28O5 — CID 126514269

IUPAC(6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
SMILESCC(C)C12CC(OC(=O)CO)C(C)(O1)C1CCC(C)C1(O)C2
InChIInChI=1S/C17H28O5/c1-10(2)16-7-13(21-14(19)8-18)15(4,22-16)12-6-5-11(3)17(12,20)9-16/h10-13,18,20H,5-9H2,1-4H3
InChIKeyKTFZDUSSHSLMOW-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.65
Rot. Bonds3

About (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate

(6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate (PubChem CID 126514269) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate.

Molecular Properties

Compound Name(6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
PubChem CID126514269
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
SMILESCC(C)C12CC(OC(=O)CO)C(C)(O1)C1CCC(C)C1(O)C2
InChIInChI=1S/C17H28O5/c1-10(2)16-7-13(21-14(19)8-18)15(4,22-16)12-6-5-11(3)17(12,20)9-16/h10-13,18,20H,5-9H2,1-4H3
InChIKeyKTFZDUSSHSLMOW-UHFFFAOYSA-N
XLogP1.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate?
The IUPAC name of (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate (CID 126514269) is (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate.
What is the SMILES notation for (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate?
The canonical SMILES for (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate is CC(C)C12CC(OC(=O)CO)C(C)(O1)C1CCC(C)C1(O)C2.
What is the InChIKey of (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate?
The InChIKey is KTFZDUSSHSLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-10(2)16-7-13(21-14(19)8-18)15(4,22-16)12-6-5-11(3)17(12,20)9-16/h10-13,18,20H,5-9H2,1-4H3.
What are the key properties of (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate?
(6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate has a molecular weight of 312.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate is sourced from PubChem (CID 126514269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).