2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione

C27H35Cl2NO4 — CID 177003781

IUPAC2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione
SMILESCCC(CC)OC(O)[C@@H](N1C(=O)c2c(C)c(C)c(Cl)c(Cl)c2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35Cl2NO4/c1-5-18(6-2)34-26(33)23(27-10-15-7-16(11-27)9-17(8-15)12-27)30-24(31)19-13(3)14(4)21(28)22(29)20(19)25(30)32/h15-18,23,26,33H,5-12H2,1-4H3/t15?,16?,17?,23-,26?,27?/m1/s1
InChIKeyVDYFSRMJGWIOHW-ZLSCVHIYSA-N
MW508.49 g/mol
LogP6.31
Rot. Bonds7

About 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione

2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione (PubChem CID 177003781) has the molecular formula C27H35Cl2NO4 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione
PubChem CID177003781
Molecular FormulaC27H35Cl2NO4
Molecular Weight508.49 g/mol
Exact Mass507.19
IUPAC Name2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione
SMILESCCC(CC)OC(O)[C@@H](N1C(=O)c2c(C)c(C)c(Cl)c(Cl)c2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35Cl2NO4/c1-5-18(6-2)34-26(33)23(27-10-15-7-16(11-27)9-17(8-15)12-27)30-24(31)19-13(3)14(4)21(28)22(29)20(19)25(30)32/h15-18,23,26,33H,5-12H2,1-4H3/t15?,16?,17?,23-,26?,27?/m1/s1
InChIKeyVDYFSRMJGWIOHW-ZLSCVHIYSA-N
XLogP6.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 56.31
H-Bond Donors ≤ 51
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)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione;bis(rhodium)
CID 134939839
2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione;bis(rhodium)
CID 164674899
2-[(1S)-1-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 59733556
2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 69251884
2-[1-(1-Adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 72370189
2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione;bis(rhodium)
CID 177003780
2-[(1S)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 101421172
2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 164674900

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione (CID 177003781) is 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione is CCC(CC)OC(O)[C@@H](N1C(=O)c2c(C)c(C)c(Cl)c(Cl)c2C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione?
The InChIKey is VDYFSRMJGWIOHW-ZLSCVHIYSA-N. The full InChI is InChI=1S/C27H35Cl2NO4/c1-5-18(6-2)34-26(33)23(27-10-15-7-16(11-27)9-17(8-15)12-27)30-24(31)19-13(3)14(4)21(28)22(29)20(19)25(30)32/h15-18,23,26,33H,5-12H2,1-4H3/t15?,16?,17?,23-,26?,27?/m1/s1.
What are the key properties of 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione?
2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione has a molecular weight of 508.49 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-adamantyl)-2-hydroxy-2-pentan-3-yloxyethyl]-4,5-dichloro-6,7-dimethylisoindole-1,3-dione is sourced from PubChem (CID 177003781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).