(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

C32H21NO6 — CID 126338198

IUPAC(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
SMILESO=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccc4c(c3)OCO4)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]12
InChIInChI=1S/C32H21NO6/c34-30-27-21(18-11-12-23-25(14-18)38-16-37-23)15-22-26-20-9-5-4-6-17(20)10-13-24(26)39-32(36)28(22)29(27)31(35)33(30)19-7-2-1-3-8-19/h1-15,21,27-29H,16H2/t21-,27+,28+,29-/m1/s1
InChIKeyGKYDRTINSYKUPX-QYHPOFIQSA-N
MW515.52 g/mol
LogP5.09
Rot. Bonds2

About (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

(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 (PubChem CID 126338198) has the molecular formula C32H21NO6 and a molecular weight of 515.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126338198
Molecular FormulaC32H21NO6
Molecular Weight515.52 g/mol
Exact Mass515.14
IUPAC Name(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
SMILESO=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccc4c(c3)OCO4)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]12
InChIInChI=1S/C32H21NO6/c34-30-27-21(18-11-12-23-25(14-18)38-16-37-23)15-22-26-20-9-5-4-6-17(20)10-13-24(26)39-32(36)28(22)29(27)31(35)33(30)19-7-2-1-3-8-19/h1-15,21,27-29H,16H2/t21-,27+,28+,29-/m1/s1
InChIKeyGKYDRTINSYKUPX-QYHPOFIQSA-N
XLogP5.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.09
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccc4c(c3)OCO4)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GKYDRTINSYKUPX-QYHPOFIQSA-N. The full InChI is InChI=1S/C32H21NO6/c34-30-27-21(18-11-12-23-25(14-18)38-16-37-23)15-22-26-20-9-5-4-6-17(20)10-13-24(26)39-32(36)28(22)29(27)31(35)33(30)19-7-2-1-3-8-19/h1-15,21,27-29H,16H2/t21-,27+,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.52 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126338198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).