(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene

C15H24O — CID 162937713

IUPAC(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
SMILESCC(C)C1=C[C@H]2[C@@H]3CC[C@@]2(C)O[C@]3(C)CC1
InChIInChI=1S/C15H24O/c1-10(2)11-5-7-14(3)12-6-8-15(4,16-14)13(12)9-11/h9-10,12-13H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
InChIKeyUMCNORHDCWNDKA-BYNSBNAKSA-N
MW220.36 g/mol
LogP3.94
Rot. Bonds1

About (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene

(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene (PubChem CID 162937713) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene.

Molecular Properties

Compound Name(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
PubChem CID162937713
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
SMILESCC(C)C1=C[C@H]2[C@@H]3CC[C@@]2(C)O[C@]3(C)CC1
InChIInChI=1S/C15H24O/c1-10(2)11-5-7-14(3)12-6-8-15(4,16-14)13(12)9-11/h9-10,12-13H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
InChIKeyUMCNORHDCWNDKA-BYNSBNAKSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene with MolForge

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Launch Full Analysis

Related Compounds

(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene
CID 155537495
Lignorene
CID 134555475
(1R,4S,7R)-1,3,3-trimethyl-7-(5-methylidenecyclopenten-1-yl)-2-oxabicyclo[2.2.1]heptane
CID 162891904
7-Ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
CID 134839625
1,3,3-Trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2. 1]heptane
CID 12152393
(1R,2R,7S,9S)-7,9-dimethyl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
CID 10631175
5-[2-[(2-Methylpropan-2-yl)oxy]propan-2-yl]bicyclo[2.2.1]hept-2-ene
CID 23405510
(1R,4S,7R)-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
CID 57614699
(6E)-6-ethylidene-2,8-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
CID 58945440
(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
CID 59638521
1-Ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
CID 72345124
(1S,4S,7R)-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
CID 89198751

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
The IUPAC name of (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene (CID 162937713) is (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene.
What is the SMILES notation for (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
The canonical SMILES for (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene is CC(C)C1=C[C@H]2[C@@H]3CC[C@@]2(C)O[C@]3(C)CC1.
What is the InChIKey of (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
The InChIKey is UMCNORHDCWNDKA-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)11-5-7-14(3)12-6-8-15(4,16-14)13(12)9-11/h9-10,12-13H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene?
(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene has a molecular weight of 220.36 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene is sourced from PubChem (CID 162937713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).