(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

C17H22O4 — CID 58681988

IUPAC(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESC=C(C)CC[C@@]12OC(=O)C=C1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C17H22O4/c1-10(2)6-7-17-12(8-13(18)21-17)11(3)16(5)14(19)20-9-15(16,17)4/h8,11H,1,6-7,9H2,2-5H3/t11-,15-,16+,17-/m1/s1
InChIKeyXBOOFJSEEIRHLK-KLWIRTJPSA-N
MW290.36 g/mol
LogP2.78
Rot. Bonds3

About (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (PubChem CID 58681988) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.

Molecular Properties

Compound Name(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
PubChem CID58681988
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESC=C(C)CC[C@@]12OC(=O)C=C1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C17H22O4/c1-10(2)6-7-17-12(8-13(18)21-17)11(3)16(5)14(19)20-9-15(16,17)4/h8,11H,1,6-7,9H2,2-5H3/t11-,15-,16+,17-/m1/s1
InChIKeyXBOOFJSEEIRHLK-KLWIRTJPSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione with MolForge

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Related Compounds

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Ophiobolin A lactone
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Ophiobolin B Lactone
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methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
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CID 145975970
CID 145975970
(3S,3aS,6R,6aS)-3,6-dimethyl-6-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 101607215
(3R,3aS,6R,6aS)-3,6-dimethyl-6-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 101607216
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 101699419
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 101856398

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The IUPAC name of (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (CID 58681988) is (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.
What is the SMILES notation for (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The canonical SMILES for (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is C=C(C)CC[C@@]12OC(=O)C=C1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The InChIKey is XBOOFJSEEIRHLK-KLWIRTJPSA-N. The full InChI is InChI=1S/C17H22O4/c1-10(2)6-7-17-12(8-13(18)21-17)11(3)16(5)14(19)20-9-15(16,17)4/h8,11H,1,6-7,9H2,2-5H3/t11-,15-,16+,17-/m1/s1.
What are the key properties of (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione has a molecular weight of 290.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is sourced from PubChem (CID 58681988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).