[(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C20H28O4 — CID 139064761

IUPAC[(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1C#CCCCCCCC1)OC2=O
InChIInChI=1S/C20H28O4/c1-18(2)19(3)13-14-20(18,24-16(19)21)17(22)23-15-11-9-7-5-4-6-8-10-12-15/h15H,4-9,11,13-14H2,1-3H3/t15-,19+,20-/m1/s1
InChIKeyPTFAJZUVXNKEIJ-UIAACRFSSA-N
MW332.44 g/mol
LogP3.77
Rot. Bonds2

About [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 139064761) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID139064761
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1C#CCCCCCCC1)OC2=O
InChIInChI=1S/C20H28O4/c1-18(2)19(3)13-14-20(18,24-16(19)21)17(22)23-15-11-9-7-5-4-6-8-10-12-15/h15H,4-9,11,13-14H2,1-3H3/t15-,19+,20-/m1/s1
InChIKeyPTFAJZUVXNKEIJ-UIAACRFSSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 139064761) is [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1C#CCCCCCCC1)OC2=O.
What is the InChIKey of [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PTFAJZUVXNKEIJ-UIAACRFSSA-N. The full InChI is InChI=1S/C20H28O4/c1-18(2)19(3)13-14-20(18,24-16(19)21)17(22)23-15-11-9-7-5-4-6-8-10-12-15/h15H,4-9,11,13-14H2,1-3H3/t15-,19+,20-/m1/s1.
What are the key properties of [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 139064761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).