(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one

C14H20O2 — CID 88606809

IUPAC(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one
SMILESC=C1/C=C\[C@H](C(C)C)CCC(=O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H20O2/c1-9(2)11-5-4-10(3)8-13-14(16-13)12(15)7-6-11/h4-5,9,11,13-14H,3,6-8H2,1-2H3/b5-4-/t11-,13+,14-/m0/s1
InChIKeyBZDQPSRONFYWFX-PKZMUJFRSA-N
MW220.31 g/mol
LogP2.89
Rot. Bonds1

About (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one

(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one (PubChem CID 88606809) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one.

Molecular Properties

Compound Name(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one
PubChem CID88606809
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one
SMILESC=C1/C=C\[C@H](C(C)C)CCC(=O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H20O2/c1-9(2)11-5-4-10(3)8-13-14(16-13)12(15)7-6-11/h4-5,9,11,13-14H,3,6-8H2,1-2H3/b5-4-/t11-,13+,14-/m0/s1
InChIKeyBZDQPSRONFYWFX-PKZMUJFRSA-N
XLogP2.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one with MolForge

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Related Compounds

(3S,5R,8E,12R,13R)-9,12,13-trimethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 168283401
1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
CID 162911834
(1R,2R,5S,6E,10R)-8-Methylene-5-(1-methylethyl)spiro(11-oxabicyclo(8.1.0)undec-6-ene-2,2'-oxiran)-3-one
CID 10890266
Periplanone A
CID 72941651
1-[3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-oxiranyl]ethanone
CID 538944
(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
CID 171346100
Phomactin R
CID 146684486
(1R,2R,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
CID 91750807
Periplanone-B
CID 6435881
(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 133083326
(-)-Periplanone-B
CID 146159337
(1R,5S,6E,10R)-3-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one
CID 154720810

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one?
The IUPAC name of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one (CID 88606809) is (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one.
What is the SMILES notation for (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one?
The canonical SMILES for (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one is C=C1/C=C\[C@H](C(C)C)CCC(=O)[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one?
The InChIKey is BZDQPSRONFYWFX-PKZMUJFRSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)11-5-4-10(3)8-13-14(16-13)12(15)7-6-11/h4-5,9,11,13-14H,3,6-8H2,1-2H3/b5-4-/t11-,13+,14-/m0/s1.
What are the key properties of (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one?
(1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6Z,10R)-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one is sourced from PubChem (CID 88606809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).