(3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

C29H21NO6 — CID 126343290

IUPAC(3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C29H21NO6/c1-15-7-9-18-20-13-19(16-8-10-21-23(12-16)35-14-34-21)24-26(25(20)29(33)36-22(18)11-15)28(32)30(27(24)31)17-5-3-2-4-6-17/h2-13,19,24-26H,14H2,1H3/t19-,24-,25-,26+/m1/s1
InChIKeyYFQABSJYVSWBKQ-BBXSYUKCSA-N
MW479.49 g/mol
LogP4.25
Rot. Bonds2

About (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

(3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (PubChem CID 126343290) has the molecular formula C29H21NO6 and a molecular weight of 479.49 g/mol. Its IUPAC name is (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.

Molecular Properties

Compound Name(3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
PubChem CID126343290
Molecular FormulaC29H21NO6
Molecular Weight479.49 g/mol
Exact Mass479.14
IUPAC Name(3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C29H21NO6/c1-15-7-9-18-20-13-19(16-8-10-21-23(12-16)35-14-34-21)24-26(25(20)29(33)36-22(18)11-15)28(32)30(27(24)31)17-5-3-2-4-6-17/h2-13,19,24-26H,14H2,1H3/t19-,24-,25-,26+/m1/s1
InChIKeyYFQABSJYVSWBKQ-BBXSYUKCSA-N
XLogP4.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,3bS,11S,11aS)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-naphthalen-2-yl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
CID 126338436
(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
CID 126339348
(4S,5S,9R,10R)-4-(1,3-benzodioxol-5-yl)-7-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
CID 126338198
(3aR,3bR,11R,11aR)-2-(4-chlorophenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
CID 126337197
(3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
CID 126338072
(4R,5S,9R,10R)-4-(4-methoxyphenyl)-7-(4-methylphenyl)-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
CID 126342857
(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
CID 126342301
2-[(4S,5S,9S,10S)-4-(1,3-benzodioxol-5-yl)-6,8,11-trioxo-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2,14,16,18,20-hexaen-7-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 126339734
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 70840720
(1R,2R,6R,7R)-4-(1,3-benzodioxol-5-yl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157541
5-methyl-1,3-benzodioxole
CID 142082223

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The IUPAC name of (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (CID 126343290) is (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.
What is the SMILES notation for (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The canonical SMILES for (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The InChIKey is YFQABSJYVSWBKQ-BBXSYUKCSA-N. The full InChI is InChI=1S/C29H21NO6/c1-15-7-9-18-20-13-19(16-8-10-21-23(12-16)35-14-34-21)24-26(25(20)29(33)36-22(18)11-15)28(32)30(27(24)31)17-5-3-2-4-6-17/h2-13,19,24-26H,14H2,1H3/t19-,24-,25-,26+/m1/s1.
What are the key properties of (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
(3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione has a molecular weight of 479.49 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is sourced from PubChem (CID 126343290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).