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

C22H32O3 — CID 16732341

IUPAC(1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@H]2C[C@H](CC=C(C)C)C(C)(C)[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C22H32O3/c1-14(2)8-9-16-12-17-18(23)13-19(25-7)22(20(17)24,21(16,5)6)11-10-15(3)4/h8,10,13,16-17H,9,11-12H2,1-7H3/t16-,17+,22-/m0/s1
InChIKeyXYVSAAUZORXHKF-JKSBSHDWSA-N
MW344.50 g/mol
LogP5.03
Rot. Bonds5

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

(1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 16732341) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID16732341
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@H]2C[C@H](CC=C(C)C)C(C)(C)[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C22H32O3/c1-14(2)8-9-16-12-17-18(23)13-19(25-7)22(20(17)24,21(16,5)6)11-10-15(3)4/h8,10,13,16-17H,9,11-12H2,1-7H3/t16-,17+,22-/m0/s1
InChIKeyXYVSAAUZORXHKF-JKSBSHDWSA-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 (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 16732341) is (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is COC1=CC(=O)[C@H]2C[C@H](CC=C(C)C)C(C)(C)[C@]1(CC=C(C)C)C2=O.
What is the InChIKey of (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is XYVSAAUZORXHKF-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)8-9-16-12-17-18(23)13-19(25-7)22(20(17)24,21(16,5)6)11-10-15(3)4/h8,10,13,16-17H,9,11-12H2,1-7H3/t16-,17+,22-/m0/s1.
What are the key properties of (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-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 (1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 16732341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).