2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione

C38H44O3 — CID 123213159

IUPAC2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(C=Cc5ccc(C)cc5)c(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C38H44O3/c1-21(2)29-17-28(16-15-27-13-11-22(3)12-14-27)24(5)32-30(29)19-36(8)20-37(9)18-23(4)31(26(7)39)35(41)38(37,10)25(6)33(36)34(32)40/h11-17,21H,18-20H2,1-10H3
InChIKeyNVDIWRBFTIAGGZ-UHFFFAOYSA-N
MW548.77 g/mol
LogP8.95
Rot. Bonds4

About 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 123213159) has the molecular formula C38H44O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID123213159
Molecular FormulaC38H44O3
Molecular Weight548.77 g/mol
Exact Mass548.33
IUPAC Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(C=Cc5ccc(C)cc5)c(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C38H44O3/c1-21(2)29-17-28(16-15-27-13-11-22(3)12-14-27)24(5)32-30(29)19-36(8)20-37(9)18-23(4)31(26(7)39)35(41)38(37,10)25(6)33(36)34(32)40/h11-17,21H,18-20H2,1-10H3
InChIKeyNVDIWRBFTIAGGZ-UHFFFAOYSA-N
XLogP8.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[(E)-2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015902
(4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane
CID 159053464
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015942
2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015809
2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118016008
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015837
(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
2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015841
(6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one
CID 122680578
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015558
(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione
CID 122680284
(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 90960763

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione (CID 123213159) is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(C=Cc5ccc(C)cc5)c(C)c4C(=O)C3=C(C)C2(C)C1=O.
What is the InChIKey of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is NVDIWRBFTIAGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O3/c1-21(2)29-17-28(16-15-27-13-11-22(3)12-14-27)24(5)32-30(29)19-36(8)20-37(9)18-23(4)31(26(7)39)35(41)38(37,10)25(6)33(36)34(32)40/h11-17,21H,18-20H2,1-10H3.
What are the key properties of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 548.77 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 123213159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).