2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione

C20H23NO4 — CID 138979702

IUPAC2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H](C(O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H23NO4/c22-18-14-3-1-2-4-15(14)19(23)21(18)17(20(24)25)16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16-17,20,24-25H,5-9H2/t10?,11?,12?,13?,16?,17-/m0/s1
InChIKeyGAKBAHOGIURENV-KTEXAEBDSA-N
MW341.41 g/mol
LogP2.03
Rot. Bonds3

About 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione

2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione (PubChem CID 138979702) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione
PubChem CID138979702
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H](C(O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H23NO4/c22-18-14-3-1-2-4-15(14)19(23)21(18)17(20(24)25)16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16-17,20,24-25H,5-9H2/t10?,11?,12?,13?,16?,17-/m0/s1
InChIKeyGAKBAHOGIURENV-KTEXAEBDSA-N
XLogP2.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,3S,4R,6R,8S)-4-tricyclo[4.3.1.03,8]decanyl]isoindole-1,3-dione
CID 57333815
(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
CID 148996664
2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
CID 175743610
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
2-[(1S)-1-(1-adamantyl)-2,2-dihydroxyethyl]benzo[de]isoquinoline-1,3-dione;bis(rhodium)
CID 59733593
(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
CID 172878120
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
(2R)-N-(1-adamantylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
CID 9141989
2-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
CID 175668471
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanamide
CID 101037296
2-[1-[(2R)-oxiran-2-yl]ethyl]isoindole-1,3-dione
CID 102103209

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione (CID 138979702) is 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@H](C(O)O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione?
The InChIKey is GAKBAHOGIURENV-KTEXAEBDSA-N. The full InChI is InChI=1S/C20H23NO4/c22-18-14-3-1-2-4-15(14)19(23)21(18)17(20(24)25)16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16-17,20,24-25H,5-9H2/t10?,11?,12?,13?,16?,17-/m0/s1.
What are the key properties of 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione?
2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione has a molecular weight of 341.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-adamantyl)-2,2-dihydroxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 138979702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).