2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate

C26H23NO5S — CID 102110708

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate
SMILESO=C(CCSC1c2ccccc2-c2ccccc21)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O
InChIInChI=1S/C26H23NO5S/c28-21(31-13-12-27-25(29)22-19-9-10-20(32-19)23(22)26(27)30)11-14-33-24-17-7-3-1-5-15(17)16-6-2-4-8-18(16)24/h1-10,19-20,22-24H,11-14H2/t19?,20?,22-,23+
InChIKeyLTFWLKAPVSOURX-GUWUJDOSSA-N
MW461.54 g/mol
LogP3.36
Rot. Bonds7

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate (PubChem CID 102110708) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate
PubChem CID102110708
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate
SMILESO=C(CCSC1c2ccccc2-c2ccccc21)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O
InChIInChI=1S/C26H23NO5S/c28-21(31-13-12-27-25(29)22-19-9-10-20(32-19)23(22)26(27)30)11-14-33-24-17-7-3-1-5-15(17)16-6-2-4-8-18(16)24/h1-10,19-20,22-24H,11-14H2/t19?,20?,22-,23+
InChIKeyLTFWLKAPVSOURX-GUWUJDOSSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate (CID 102110708) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate is O=C(CCSC1c2ccccc2-c2ccccc21)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate?
The InChIKey is LTFWLKAPVSOURX-GUWUJDOSSA-N. The full InChI is InChI=1S/C26H23NO5S/c28-21(31-13-12-27-25(29)22-19-9-10-20(32-19)23(22)26(27)30)11-14-33-24-17-7-3-1-5-15(17)16-6-2-4-8-18(16)24/h1-10,19-20,22-24H,11-14H2/t19?,20?,22-,23+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate has a molecular weight of 461.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate is sourced from PubChem (CID 102110708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).