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

C33H38O6 — CID 118015558

IUPAC2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(=O)C(=O)C5CCOCC5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C33H38O6/c1-17-8-9-22(28(36)27(35)21-10-12-39-13-11-21)23-15-31(5)16-32(6)14-18(2)24(20(4)34)30(38)33(32,7)19(3)26(31)29(37)25(17)23/h8-9,21H,10-16H2,1-7H3
InChIKeyYWOZBFBPMHUQJQ-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.53
Rot. Bonds4

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

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015558) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015558
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(=O)C(=O)C5CCOCC5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C33H38O6/c1-17-8-9-22(28(36)27(35)21-10-12-39-13-11-21)23-15-31(5)16-32(6)14-18(2)24(20(4)34)30(38)33(32,7)19(3)26(31)29(37)25(17)23/h8-9,21H,10-16H2,1-7H3
InChIKeyYWOZBFBPMHUQJQ-UHFFFAOYSA-N
XLogP5.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 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) is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(=O)C(=O)C5CCOCC5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O.
What is the InChIKey of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is YWOZBFBPMHUQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c1-17-8-9-22(28(36)27(35)21-10-12-39-13-11-21)23-15-31(5)16-32(6)14-18(2)24(20(4)34)30(38)33(32,7)19(3)26(31)29(37)25(17)23/h8-9,21H,10-16H2,1-7H3.
What are the key properties of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 530.66 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[2-(oxan-4-yl)-2-oxoacetyl]-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).