(3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione

C20H25NO3 — CID 46216311

IUPAC(3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2C/C(=N/OC)C[C@H]2C1=O
InChIInChI=1S/C20H25NO3/c1-5-12-7-11(3)8-13(6-2)17(12)18-19(22)15-9-14(21-24-4)10-16(15)20(18)23/h7-8,15-16,18H,5-6,9-10H2,1-4H3/b21-14-/t15-,16+,18?/m0/s1
InChIKeyPLRKYXAGHOZLGE-BNCHMAJKSA-N
MW327.42 g/mol
LogP3.38
Rot. Bonds4

About (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione

(3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione (PubChem CID 46216311) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione
PubChem CID46216311
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2C/C(=N/OC)C[C@H]2C1=O
InChIInChI=1S/C20H25NO3/c1-5-12-7-11(3)8-13(6-2)17(12)18-19(22)15-9-14(21-24-4)10-16(15)20(18)23/h7-8,15-16,18H,5-6,9-10H2,1-4H3/b21-14-/t15-,16+,18?/m0/s1
InChIKeyPLRKYXAGHOZLGE-BNCHMAJKSA-N
XLogP3.38
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione?
The IUPAC name of (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione (CID 46216311) is (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione.
What is the SMILES notation for (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione?
The canonical SMILES for (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@H]2C/C(=N/OC)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione?
The InChIKey is PLRKYXAGHOZLGE-BNCHMAJKSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-12-7-11(3)8-13(6-2)17(12)18-19(22)15-9-14(21-24-4)10-16(15)20(18)23/h7-8,15-16,18H,5-6,9-10H2,1-4H3/b21-14-/t15-,16+,18?/m0/s1.
What are the key properties of (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione?
(3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione has a molecular weight of 327.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione is sourced from PubChem (CID 46216311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).