[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C20H28O4 — CID 10903709

IUPAC[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1=CC[C@H]2[C@@H](OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C20H28O4/c1-11-7-8-12-14(13(11)17(12,2)3)23-16(22)20-10-9-19(6,15(21)24-20)18(20,4)5/h7,12-14H,8-10H2,1-6H3/t12-,13+,14+,19-,20+/m0/s1
InChIKeyOCVDIWUBZCEIIA-SVDNQEPTSA-N
MW332.44 g/mol
LogP3.64
Rot. Bonds2

About [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10903709) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10903709
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1=CC[C@H]2[C@@H](OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C20H28O4/c1-11-7-8-12-14(13(11)17(12,2)3)23-16(22)20-10-9-19(6,15(21)24-20)18(20,4)5/h7,12-14H,8-10H2,1-6H3/t12-,13+,14+,19-,20+/m0/s1
InChIKeyOCVDIWUBZCEIIA-SVDNQEPTSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

[(1R,5S,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10860548
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
CID 162843176
[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10947292
[(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 24854153
(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 2234363
(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861582
[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 165430288
[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10876304
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 10903709) is [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1=CC[C@H]2[C@@H](OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is OCVDIWUBZCEIIA-SVDNQEPTSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-7-8-12-14(13(11)17(12,2)3)23-16(22)20-10-9-19(6,15(21)24-20)18(20,4)5/h7,12-14H,8-10H2,1-6H3/t12-,13+,14+,19-,20+/m0/s1.
What are the key properties of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10903709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).