(1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one

C13H18O2 — CID 124922888

IUPAC(1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one
SMILESCC1=C(C)[C@]2(C)[C@]3(C)O[C@@]3(C)[C@]2(C)C1=O
InChIInChI=1S/C13H18O2/c1-7-8(2)10(3)11(4,9(7)14)13(6)12(10,5)15-13/h1-6H3/t10-,11+,12-,13-/m0/s1
InChIKeyLNOMNTVPMSFBPH-RNJOBUHISA-N
MW206.28 g/mol
LogP2.48
Rot. Bonds

About (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one

(1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one (PubChem CID 124922888) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one
PubChem CID124922888
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one
SMILESCC1=C(C)[C@]2(C)[C@]3(C)O[C@@]3(C)[C@]2(C)C1=O
InChIInChI=1S/C13H18O2/c1-7-8(2)10(3)11(4,9(7)14)13(6)12(10,5)15-13/h1-6H3/t10-,11+,12-,13-/m0/s1
InChIKeyLNOMNTVPMSFBPH-RNJOBUHISA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one?
The IUPAC name of (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one (CID 124922888) is (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one.
What is the SMILES notation for (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one?
The canonical SMILES for (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one is CC1=C(C)[C@]2(C)[C@]3(C)O[C@@]3(C)[C@]2(C)C1=O.
What is the InChIKey of (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one?
The InChIKey is LNOMNTVPMSFBPH-RNJOBUHISA-N. The full InChI is InChI=1S/C13H18O2/c1-7-8(2)10(3)11(4,9(7)14)13(6)12(10,5)15-13/h1-6H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one?
(1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one has a molecular weight of 206.28 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-1,2,4,5,7,8-hexamethyl-3-oxatricyclo[3.3.0.02,4]oct-7-en-6-one is sourced from PubChem (CID 124922888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).