(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione

C40H35NO6S2 — CID 101451670

IUPAC(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione
SMILESO=C1[C@H]2[C@@H](c3ccccc3)C3=C(C[C@H]2C(=O)N1c1ccccc1)[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC=C1CC3
InChIInChI=1S/C40H35NO6S2/c42-38-34-25-33-32(36(28-13-5-1-6-14-28)37(34)39(43)41(38)29-15-7-2-8-16-29)22-21-27-23-24-40(26-35(27)33,48(44,45)30-17-9-3-10-18-30)49(46,47)31-19-11-4-12-20-31/h1-20,23,34-37H,21-22,24-26H2/t34-,35+,36+,37-/m1/s1
InChIKeyYKVMGTXOAGNHKG-MVLFYJIESA-N
MW689.86 g/mol
LogP7.05
Rot. Bonds6

About (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione

(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione (PubChem CID 101451670) has the molecular formula C40H35NO6S2 and a molecular weight of 689.86 g/mol. Its IUPAC name is (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione.

Molecular Properties

Compound Name(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione
PubChem CID101451670
Molecular FormulaC40H35NO6S2
Molecular Weight689.86 g/mol
Exact Mass689.19
IUPAC Name(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione
SMILESO=C1[C@H]2[C@@H](c3ccccc3)C3=C(C[C@H]2C(=O)N1c1ccccc1)[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC=C1CC3
InChIInChI=1S/C40H35NO6S2/c42-38-34-25-33-32(36(28-13-5-1-6-14-28)37(34)39(43)41(38)29-15-7-2-8-16-29)22-21-27-23-24-40(26-35(27)33,48(44,45)30-17-9-3-10-18-30)49(46,47)31-19-11-4-12-20-31/h1-20,23,34-37H,21-22,24-26H2/t34-,35+,36+,37-/m1/s1
InChIKeyYKVMGTXOAGNHKG-MVLFYJIESA-N
XLogP7.05
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 57.05
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'}

Analyze (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione?
The IUPAC name of (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione (CID 101451670) is (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione.
What is the SMILES notation for (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione?
The canonical SMILES for (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione is O=C1[C@H]2[C@@H](c3ccccc3)C3=C(C[C@H]2C(=O)N1c1ccccc1)[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC=C1CC3.
What is the InChIKey of (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione?
The InChIKey is YKVMGTXOAGNHKG-MVLFYJIESA-N. The full InChI is InChI=1S/C40H35NO6S2/c42-38-34-25-33-32(36(28-13-5-1-6-14-28)37(34)39(43)41(38)29-15-7-2-8-16-29)22-21-27-23-24-40(26-35(27)33,48(44,45)30-17-9-3-10-18-30)49(46,47)31-19-11-4-12-20-31/h1-20,23,34-37H,21-22,24-26H2/t34-,35+,36+,37-/m1/s1.
What are the key properties of (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione?
(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione has a molecular weight of 689.86 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione is sourced from PubChem (CID 101451670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).