8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid

C27H32O5 — CID 118015526

IUPAC8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid
SMILESCC1=C(C(C)O)C(=O)C2(C)C(C)=C3C(=O)c4c(C)ccc(C(=O)O)c4CC3(C)CC2(C)C1
InChIInChI=1S/C27H32O5/c1-13-8-9-17(24(31)32)18-11-25(5)12-26(6)10-14(2)19(16(4)28)23(30)27(26,7)15(3)21(25)22(29)20(13)18/h8-9,16,28H,10-12H2,1-7H3,(H,31,32)
InChIKeyHWTTTXDFVKYWLY-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.84
Rot. Bonds2

About 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid

8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid (PubChem CID 118015526) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid.

Molecular Properties

Compound Name8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid
PubChem CID118015526
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid
SMILESCC1=C(C(C)O)C(=O)C2(C)C(C)=C3C(=O)c4c(C)ccc(C(=O)O)c4CC3(C)CC2(C)C1
InChIInChI=1S/C27H32O5/c1-13-8-9-17(24(31)32)18-11-25(5)12-26(6)10-14(2)19(16(4)28)23(30)27(26,7)15(3)21(25)22(29)20(13)18/h8-9,16,28H,10-12H2,1-7H3,(H,31,32)
InChIKeyHWTTTXDFVKYWLY-UHFFFAOYSA-N
XLogP4.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid?
The IUPAC name of 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid (CID 118015526) is 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid.
What is the SMILES notation for 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid?
The canonical SMILES for 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid is CC1=C(C(C)O)C(=O)C2(C)C(C)=C3C(=O)c4c(C)ccc(C(=O)O)c4CC3(C)CC2(C)C1.
What is the InChIKey of 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid?
The InChIKey is HWTTTXDFVKYWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-13-8-9-17(24(31)32)18-11-25(5)12-26(6)10-14(2)19(16(4)28)23(30)27(26,7)15(3)21(25)22(29)20(13)18/h8-9,16,28H,10-12H2,1-7H3,(H,31,32).
What are the key properties of 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid?
8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-5,7-dioxo-11,12-dihydro-10H-tetracene-1-carboxylic acid is sourced from PubChem (CID 118015526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).