oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate

C20H32O3 — CID 21351609

IUPACoxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)OC3CCCCO3)C12
InChIInChI=1S/C20H32O3/c1-3-12-9-13(4-2)19-15-10-14(18(12)19)11-16(15)20(21)23-17-7-5-6-8-22-17/h12-19H,3-11H2,1-2H3
InChIKeyXRZKSKLYSCIRKT-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.40
Rot. Bonds4

About oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate

oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 21351609) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID21351609
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameoxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)OC3CCCCO3)C12
InChIInChI=1S/C20H32O3/c1-3-12-9-13(4-2)19-15-10-14(18(12)19)11-16(15)20(21)23-17-7-5-6-8-22-17/h12-19H,3-11H2,1-2H3
InChIKeyXRZKSKLYSCIRKT-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate (CID 21351609) is oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate is CCC1CC(CC)C2C3CC(CC3C(=O)OC3CCCCO3)C12.
What is the InChIKey of oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is XRZKSKLYSCIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-12-9-13(4-2)19-15-10-14(18(12)19)11-16(15)20(21)23-17-7-5-6-8-22-17/h12-19H,3-11H2,1-2H3.
What are the key properties of oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 21351609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).