(1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane

C13H20O2 — CID 88666984

IUPAC(1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane
SMILESC#CCO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C13H20O2/c1-5-8-14-11-9-13(10(2)3)7-6-12(11,4)15-13/h1,10-11H,6-9H2,2-4H3/t11-,12+,13-/m0/s1
InChIKeyOKVCNDDXSKOYHY-XQQFMLRXSA-N
MW208.30 g/mol
LogP2.37
Rot. Bonds3

About (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane (PubChem CID 88666984) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane
PubChem CID88666984
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane
SMILESC#CCO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C13H20O2/c1-5-8-14-11-9-13(10(2)3)7-6-12(11,4)15-13/h1,10-11H,6-9H2,2-4H3/t11-,12+,13-/m0/s1
InChIKeyOKVCNDDXSKOYHY-XQQFMLRXSA-N
XLogP2.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane (CID 88666984) is (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane is C#CCO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2.
What is the InChIKey of (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane?
The InChIKey is OKVCNDDXSKOYHY-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-8-14-11-9-13(10(2)3)7-6-12(11,4)15-13/h1,10-11H,6-9H2,2-4H3/t11-,12+,13-/m0/s1.
What are the key properties of (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane has a molecular weight of 208.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1-methyl-4-propan-2-yl-2-prop-2-ynoxy-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 88666984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).