(2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate

C28H37NO5 — CID 90745013

IUPAC(2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate
SMILESCCC(C)(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1c(C)c(O)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C28H37NO5/c1-5-27(4,23-16(3)24(31)29(25(23)32)21-7-9-22(30)10-8-21)26(33)34-28(6-2)19-12-17-11-18(14-19)15-20(28)13-17/h7-10,17-20,30-32H,5-6,11-15H2,1-4H3
InChIKeyXAHKELRQFGMEOD-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.72
Rot. Bonds6

About (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate

(2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate (PubChem CID 90745013) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate
PubChem CID90745013
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name(2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate
SMILESCCC(C)(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1c(C)c(O)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C28H37NO5/c1-5-27(4,23-16(3)24(31)29(25(23)32)21-7-9-22(30)10-8-21)26(33)34-28(6-2)19-12-17-11-18(14-19)15-20(28)13-17/h7-10,17-20,30-32H,5-6,11-15H2,1-4H3
InChIKeyXAHKELRQFGMEOD-UHFFFAOYSA-N
XLogP5.72
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate (CID 90745013) is (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate is CCC(C)(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1c(C)c(O)n(-c2ccc(O)cc2)c1O.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate?
The InChIKey is XAHKELRQFGMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-5-27(4,23-16(3)24(31)29(25(23)32)21-7-9-22(30)10-8-21)26(33)34-28(6-2)19-12-17-11-18(14-19)15-20(28)13-17/h7-10,17-20,30-32H,5-6,11-15H2,1-4H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate?
(2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate has a molecular weight of 467.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate is sourced from PubChem (CID 90745013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).