(1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane

C15H24O — CID 91747174

IUPAC(1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane
SMILESC=C1CC[C@@H]2O[C@H]1C1C(C(C)C)CC[C@]12C
InChIInChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13?,14+,15-/m0/s1
InChIKeyBITBXAWCPCNKKN-OGONIBCJSA-N
MW220.36 g/mol
LogP3.79
Rot. Bonds1

About (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane

(1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane (PubChem CID 91747174) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane.

Molecular Properties

Compound Name(1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane
PubChem CID91747174
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane
SMILESC=C1CC[C@@H]2O[C@H]1C1C(C(C)C)CC[C@]12C
InChIInChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13?,14+,15-/m0/s1
InChIKeyBITBXAWCPCNKKN-OGONIBCJSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Italicene ether
CID 14105916
1,5-Epoxy-4(14)-salvialene
CID 85669481
6,11-oxido-Acor-4-ene
CID 91747164
(-) Italicene ether
CID 91747468
1,5-Epoxy-salvial(4)14-ene
CID 91750031
10-Epi-italicene ether
CID 91747401
Mintoxide
CID 91750040
exo-1,5-Epoxysalvial-4(14)-ene
CID 91747176
(2R,5S,6S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane
CID 101633393
9,10-Dimethylene-11-oxa-tricyclo[5.3.1.01,5]undecane
CID 11286775
4,4,6a-trimethyl-3-(2-methylprop-1-enyl)-3,3a,5,6-tetrahydro-1H-cyclopenta[c]furan
CID 20437276
2-ethenyl-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan
CID 25257554

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane?
The IUPAC name of (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane (CID 91747174) is (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane.
What is the SMILES notation for (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane?
The canonical SMILES for (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane is C=C1CC[C@@H]2O[C@H]1C1C(C(C)C)CC[C@]12C.
What is the InChIKey of (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane?
The InChIKey is BITBXAWCPCNKKN-OGONIBCJSA-N. The full InChI is InChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13?,14+,15-/m0/s1.
What are the key properties of (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane?
(1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane has a molecular weight of 220.36 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S)-2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 91747174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).