(1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane

C15H24O — CID 11117572

IUPAC(1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane
SMILESC=C(C)[C@@H]1CC[C@@]2(C)O[C@]23CC[C@H](C)[C@@H]3C1
InChIInChI=1S/C15H24O/c1-10(2)12-6-7-14(4)15(16-14)8-5-11(3)13(15)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-/m0/s1
InChIKeyOQZCYVPJJHEMSP-ZQNQSHIBSA-N
MW220.36 g/mol
LogP3.94
Rot. Bonds1

About (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane

(1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane (PubChem CID 11117572) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane.

Molecular Properties

Compound Name(1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane
PubChem CID11117572
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane
SMILESC=C(C)[C@@H]1CC[C@@]2(C)O[C@]23CC[C@H](C)[C@@H]3C1
InChIInChI=1S/C15H24O/c1-10(2)12-6-7-14(4)15(16-14)8-5-11(3)13(15)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-/m0/s1
InChIKeyOQZCYVPJJHEMSP-ZQNQSHIBSA-N
XLogP3.94
TPSA12.53 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10944021
1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162838745
(1aS,3aR,6R,7aS,7bR)-3a,7b-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxirene
CID 11127822
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine
CID 101418903
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methanol
CID 11019262
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 177393311
8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
CID 146955123
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane?
The IUPAC name of (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane (CID 11117572) is (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane.
What is the SMILES notation for (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane?
The canonical SMILES for (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane is C=C(C)[C@@H]1CC[C@@]2(C)O[C@]23CC[C@H](C)[C@@H]3C1.
What is the InChIKey of (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane?
The InChIKey is OQZCYVPJJHEMSP-ZQNQSHIBSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)12-6-7-14(4)15(16-14)8-5-11(3)13(15)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-/m0/s1.
What are the key properties of (1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane?
(1S,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane 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,3R,6R,8S,9S)-3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane is sourced from PubChem (CID 11117572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).