(4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione

C33H36O3 — CID 118015716

IUPAC(4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)C[C@]2(C)C[C@]3(C)Cc4c(-c5ccccc5C)ccc(C)c4C(=O)C3=C(C)[C@]2(C)C1=O
InChIInChI=1S/C33H36O3/c1-18-11-9-10-12-23(18)24-14-13-19(2)27-25(24)16-31(6)17-32(7)15-20(3)26(22(5)34)30(36)33(32,8)21(4)28(31)29(27)35/h9-14H,15-17H2,1-8H3/t31-,32+,33+/m0/s1
InChIKeyOJFGNVLYGKCNLX-WIHCDAFUSA-N
MW480.65 g/mol
LogP7.33
Rot. Bonds2

About (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione

(4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015716) has the molecular formula C33H36O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name(4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015716
Molecular FormulaC33H36O3
Molecular Weight480.65 g/mol
Exact Mass480.27
IUPAC Name(4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)C[C@]2(C)C[C@]3(C)Cc4c(-c5ccccc5C)ccc(C)c4C(=O)C3=C(C)[C@]2(C)C1=O
InChIInChI=1S/C33H36O3/c1-18-11-9-10-12-23(18)24-14-13-19(2)27-25(24)16-31(6)17-32(7)15-20(3)26(22(5)34)30(36)33(32,8)21(4)28(31)29(27)35/h9-14H,15-17H2,1-8H3/t31-,32+,33+/m0/s1
InChIKeyOJFGNVLYGKCNLX-WIHCDAFUSA-N
XLogP7.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione (CID 118015716) is (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)C[C@]2(C)C[C@]3(C)Cc4c(-c5ccccc5C)ccc(C)c4C(=O)C3=C(C)[C@]2(C)C1=O.
What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is OJFGNVLYGKCNLX-WIHCDAFUSA-N. The full InChI is InChI=1S/C33H36O3/c1-18-11-9-10-12-23(18)24-14-13-19(2)27-25(24)16-31(6)17-32(7)15-20(3)26(22(5)34)30(36)33(32,8)21(4)28(31)29(27)35/h9-14H,15-17H2,1-8H3/t31-,32+,33+/m0/s1.
What are the key properties of (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
(4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 480.65 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,12aR)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-(2-methylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).