(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H35NO3 — CID 101452080

IUPAC(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C21H35NO3/c1-4-6-8-10-11-15-13-16(18(23)12-9-7-5-2)19-17(14-15)20(24)22(3)21(19)25/h13,16-19,23H,4-12,14H2,1-3H3/t16-,17-,18+,19+/m1/s1
InChIKeyHSOFPPSJLFEYGF-YRXWBPOGSA-N
MW349.52 g/mol
LogP4.08
Rot. Bonds10

About (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 101452080) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID101452080
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C21H35NO3/c1-4-6-8-10-11-15-13-16(18(23)12-9-7-5-2)19-17(14-15)20(24)22(3)21(19)25/h13,16-19,23H,4-12,14H2,1-3H3/t16-,17-,18+,19+/m1/s1
InChIKeyHSOFPPSJLFEYGF-YRXWBPOGSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 102318563
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CID 23918375
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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 101452080) is (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HSOFPPSJLFEYGF-YRXWBPOGSA-N. The full InChI is InChI=1S/C21H35NO3/c1-4-6-8-10-11-15-13-16(18(23)12-9-7-5-2)19-17(14-15)20(24)22(3)21(19)25/h13,16-19,23H,4-12,14H2,1-3H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 349.52 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 101452080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).