(1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C22H32O3 — CID 139090901

IUPAC(1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@H]1C2=O
InChIInChI=1S/C22H32O3/c1-14(2)8-9-16-13-22(11-10-15(3)4)18(23)12-17(25-7)19(20(22)24)21(16,5)6/h8,10,12,16,19H,9,11,13H2,1-7H3/t16-,19-,22+/m1/s1
InChIKeyXWRCJKAFJXWDOK-PERKRYKHSA-N
MW344.50 g/mol
LogP5.03
Rot. Bonds5

About (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 139090901) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID139090901
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@H]1C2=O
InChIInChI=1S/C22H32O3/c1-14(2)8-9-16-13-22(11-10-15(3)4)18(23)12-17(25-7)19(20(22)24)21(16,5)6/h8,10,12,16,19H,9,11,13H2,1-7H3/t16-,19-,22+/m1/s1
InChIKeyXWRCJKAFJXWDOK-PERKRYKHSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 139090901) is (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is COC1=CC(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@H]1C2=O.
What is the InChIKey of (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is XWRCJKAFJXWDOK-PERKRYKHSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)8-9-16-13-22(11-10-15(3)4)18(23)12-17(25-7)19(20(22)24)21(16,5)6/h8,10,12,16,19H,9,11,13H2,1-7H3/t16-,19-,22+/m1/s1.
What are the key properties of (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 344.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 139090901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).