(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione

C15H20O3 — CID 132574863

IUPAC(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione
SMILESC=C1C(=O)C[C@H]2[C@H]3C(=O)O[C@H](C[C@@]12C)[C@@H]3C(C)C
InChIInChI=1S/C15H20O3/c1-7(2)12-11-6-15(4)8(3)10(16)5-9(15)13(12)14(17)18-11/h7,9,11-13H,3,5-6H2,1-2,4H3/t9-,11+,12-,13+,15-/m0/s1
InChIKeyBXMXLDBFJGKEFX-IYBIKKAESA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds1

About (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione

(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione (PubChem CID 132574863) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione.

Molecular Properties

Compound Name(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione
PubChem CID132574863
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione
SMILESC=C1C(=O)C[C@H]2[C@H]3C(=O)O[C@H](C[C@@]12C)[C@@H]3C(C)C
InChIInChI=1S/C15H20O3/c1-7(2)12-11-6-15(4)8(3)10(16)5-9(15)13(12)14(17)18-11/h7,9,11-13H,3,5-6H2,1-2,4H3/t9-,11+,12-,13+,15-/m0/s1
InChIKeyBXMXLDBFJGKEFX-IYBIKKAESA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 162851371
(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 154496457
(4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one
CID 135041010
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CID 75984396
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CID 22214560
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CID 101255575
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CID 10703503
6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 163084151
(3-acetyloxy-5-hydroxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 74963521
(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate
CID 73195399
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CID 134443469

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione?
The IUPAC name of (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione (CID 132574863) is (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione.
What is the SMILES notation for (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione?
The canonical SMILES for (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione is C=C1C(=O)C[C@H]2[C@H]3C(=O)O[C@H](C[C@@]12C)[C@@H]3C(C)C.
What is the InChIKey of (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione?
The InChIKey is BXMXLDBFJGKEFX-IYBIKKAESA-N. The full InChI is InChI=1S/C15H20O3/c1-7(2)12-11-6-15(4)8(3)10(16)5-9(15)13(12)14(17)18-11/h7,9,11-13H,3,5-6H2,1-2,4H3/t9-,11+,12-,13+,15-/m0/s1.
What are the key properties of (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione?
(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione is sourced from PubChem (CID 132574863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).