(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one

C15H22O2 — CID 170988893

IUPAC(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
SMILESCC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1[C@@]1(C)O[C@H]1C2=O
InChIInChI=1S/C15H22O2/c1-9(2)6-5-7-14(3)10-8-11(14)15(4)13(17-15)12(10)16/h6,10-11,13H,5,7-8H2,1-4H3/t10-,11-,13+,14-,15-/m1/s1
InChIKeyRMFNDOBNNONHKF-GBIGGCNCSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds3

About (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one

(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one (PubChem CID 170988893) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one.

Molecular Properties

Compound Name(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
PubChem CID170988893
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
SMILESCC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1[C@@]1(C)O[C@H]1C2=O
InChIInChI=1S/C15H22O2/c1-9(2)6-5-7-14(3)10-8-11(14)15(4)13(17-15)12(10)16/h6,10-11,13H,5,7-8H2,1-4H3/t10-,11-,13+,14-,15-/m1/s1
InChIKeyRMFNDOBNNONHKF-GBIGGCNCSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The IUPAC name of (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one (CID 170988893) is (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one.
What is the SMILES notation for (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The canonical SMILES for (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one is CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1[C@@]1(C)O[C@H]1C2=O.
What is the InChIKey of (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The InChIKey is RMFNDOBNNONHKF-GBIGGCNCSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)6-5-7-14(3)10-8-11(14)15(4)13(17-15)12(10)16/h6,10-11,13H,5,7-8H2,1-4H3/t10-,11-,13+,14-,15-/m1/s1.
What are the key properties of (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one?
(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one has a molecular weight of 234.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one is sourced from PubChem (CID 170988893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).