(1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane

C19H22O — CID 101348486

IUPAC(1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane
SMILESC=C1CC[C@]23CC[C@@H]1[C@]2(C)/C(=C/c1ccccc1)CO3
InChIInChI=1S/C19H22O/c1-14-8-10-19-11-9-17(14)18(19,2)16(13-20-19)12-15-6-4-3-5-7-15/h3-7,12,17H,1,8-11,13H2,2H3/b16-12+/t17-,18-,19-/m0/s1
InChIKeyHBFZSIWYDNYZCF-CSVUPWSLSA-N
MW266.38 g/mol
LogP4.61
Rot. Bonds1

About (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane

(1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane (PubChem CID 101348486) has the molecular formula C19H22O and a molecular weight of 266.38 g/mol. Its IUPAC name is (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane.

Molecular Properties

Compound Name(1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane
PubChem CID101348486
Molecular FormulaC19H22O
Molecular Weight266.38 g/mol
Exact Mass266.17
IUPAC Name(1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane
SMILESC=C1CC[C@]23CC[C@@H]1[C@]2(C)/C(=C/c1ccccc1)CO3
InChIInChI=1S/C19H22O/c1-14-8-10-19-11-9-17(14)18(19,2)16(13-20-19)12-15-6-4-3-5-7-15/h3-7,12,17H,1,8-11,13H2,2H3/b16-12+/t17-,18-,19-/m0/s1
InChIKeyHBFZSIWYDNYZCF-CSVUPWSLSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.61
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

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CID 177435571
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(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
(3E)-3-benzylidene-2,2-dimethylcyclobutan-1-ol
CID 46919084
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
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3-benzylidene-4-methyloxolane
CID 11725420
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
CID 90473499
(2E,5E)-2,5-dibenzylidenecyclopentan-1-ol
CID 12642987
[(E)-[(2E)-2-benzylidenecyclohexylidene]methyl]-trimethylsilane
CID 10539037
3-acetyl-4-benzylideneoxolan-2-one
CID 57289748
(8S,9R,13S,14S,16E,17S)-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51475542

Frequently Asked Questions

What is the IUPAC name of (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane?
The IUPAC name of (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane (CID 101348486) is (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane.
What is the SMILES notation for (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane?
The canonical SMILES for (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane is C=C1CC[C@]23CC[C@@H]1[C@]2(C)/C(=C/c1ccccc1)CO3.
What is the InChIKey of (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane?
The InChIKey is HBFZSIWYDNYZCF-CSVUPWSLSA-N. The full InChI is InChI=1S/C19H22O/c1-14-8-10-19-11-9-17(14)18(19,2)16(13-20-19)12-15-6-4-3-5-7-15/h3-7,12,17H,1,8-11,13H2,2H3/b16-12+/t17-,18-,19-/m0/s1.
What are the key properties of (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane?
(1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane has a molecular weight of 266.38 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,5R,6S)-4-benzylidene-5-methyl-7-methylidene-2-oxatricyclo[4.3.2.01,5]undecane is sourced from PubChem (CID 101348486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).