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

C23H29NO3 — CID 46216484

IUPAC(3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2C/C(=N/OCC3CC3)C[C@H]2C1=O
InChIInChI=1S/C23H29NO3/c1-4-15-8-13(3)9-16(5-2)20(15)21-22(25)18-10-17(11-19(18)23(21)26)24-27-12-14-6-7-14/h8-9,14,18-19,21H,4-7,10-12H2,1-3H3/b24-17-/t18-,19+,21?/m0/s1
InChIKeyTUNACXTVAXWPLD-QTROIYFNSA-N
MW367.49 g/mol
LogP4.16
Rot. Bonds6

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

(3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione (PubChem CID 46216484) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione
PubChem CID46216484
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2C/C(=N/OCC3CC3)C[C@H]2C1=O
InChIInChI=1S/C23H29NO3/c1-4-15-8-13(3)9-16(5-2)20(15)21-22(25)18-10-17(11-19(18)23(21)26)24-27-12-14-6-7-14/h8-9,14,18-19,21H,4-7,10-12H2,1-3H3/b24-17-/t18-,19+,21?/m0/s1
InChIKeyTUNACXTVAXWPLD-QTROIYFNSA-N
XLogP4.16
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.16
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)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione?
The IUPAC name of (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione (CID 46216484) is (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@H]2C/C(=N/OCC3CC3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione?
The InChIKey is TUNACXTVAXWPLD-QTROIYFNSA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-15-8-13(3)9-16(5-2)20(15)21-22(25)18-10-17(11-19(18)23(21)26)24-27-12-14-6-7-14/h8-9,14,18-19,21H,4-7,10-12H2,1-3H3/b24-17-/t18-,19+,21?/m0/s1.
What are the key properties of (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione?
(3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione has a molecular weight of 367.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(cyclopropylmethoxyimino)-2-(2,6-diethyl-4-methylphenyl)-3a,4,6,6a-tetrahydropentalene-1,3-dione is sourced from PubChem (CID 46216484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).