(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

C33H23NO6 — CID 126338436

IUPAC(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
SMILESCc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12
InChIInChI=1S/C33H23NO6/c1-17-6-10-22-24-15-23(20-8-11-25-27(14-20)39-16-38-25)28-30(29(24)33(37)40-26(22)12-17)32(36)34(31(28)35)21-9-7-18-4-2-3-5-19(18)13-21/h2-15,23,28-30H,16H2,1H3/t23-,28+,29-,30-/m1/s1
InChIKeyHITXQIQDSNMCFN-OQTWNIQDSA-N
MW529.55 g/mol
LogP5.40
Rot. Bonds2

About (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

(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 (PubChem CID 126338436) has the molecular formula C33H23NO6 and a molecular weight of 529.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126338436
Molecular FormulaC33H23NO6
Molecular Weight529.55 g/mol
Exact Mass529.15
IUPAC Name(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
SMILESCc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12
InChIInChI=1S/C33H23NO6/c1-17-6-10-22-24-15-23(20-8-11-25-27(14-20)39-16-38-25)28-30(29(24)33(37)40-26(22)12-17)32(36)34(31(28)35)21-9-7-18-4-2-3-5-19(18)13-21/h2-15,23,28-30H,16H2,1H3/t23-,28+,29-,30-/m1/s1
InChIKeyHITXQIQDSNMCFN-OQTWNIQDSA-N
XLogP5.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.40
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is HITXQIQDSNMCFN-OQTWNIQDSA-N. The full InChI is InChI=1S/C33H23NO6/c1-17-6-10-22-24-15-23(20-8-11-25-27(14-20)39-16-38-25)28-30(29(24)33(37)40-26(22)12-17)32(36)34(31(28)35)21-9-7-18-4-2-3-5-19(18)13-21/h2-15,23,28-30H,16H2,1H3/t23-,28+,29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.55 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126338436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).