(3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione

C26H15NO6 — CID 40845195

IUPAC(3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione
SMILESO=C1Oc2ccccc2[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@]3(C(=O)Nc4ccccc43)[C@@H]12
InChIInChI=1S/C26H15NO6/c28-23-19-21(13-7-1-5-11-17(13)31-23)33-22-14-8-2-6-12-18(14)32-24(29)20(22)26(19)15-9-3-4-10-16(15)27-25(26)30/h1-12,19,21H,(H,27,30)/t19-,21+,26+/m1/s1
InChIKeySZXKKLUZNAQNME-DYRZZGSRSA-N
MW437.41 g/mol
LogP3.70
Rot. Bonds

About (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione

(3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione (PubChem CID 40845195) has the molecular formula C26H15NO6 and a molecular weight of 437.41 g/mol. Its IUPAC name is (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione.

Molecular Properties

Compound Name(3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione
PubChem CID40845195
Molecular FormulaC26H15NO6
Molecular Weight437.41 g/mol
Exact Mass437.09
IUPAC Name(3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione
SMILESO=C1Oc2ccccc2[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@]3(C(=O)Nc4ccccc43)[C@@H]12
InChIInChI=1S/C26H15NO6/c28-23-19-21(13-7-1-5-11-17(13)31-23)33-22-14-8-2-6-12-18(14)32-24(29)20(22)26(19)15-9-3-4-10-16(15)27-25(26)30/h1-12,19,21H,(H,27,30)/t19-,21+,26+/m1/s1
InChIKeySZXKKLUZNAQNME-DYRZZGSRSA-N
XLogP3.70
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione?
The IUPAC name of (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione (CID 40845195) is (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione.
What is the SMILES notation for (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione?
The canonical SMILES for (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione is O=C1Oc2ccccc2[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@]3(C(=O)Nc4ccccc43)[C@@H]12.
What is the InChIKey of (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione?
The InChIKey is SZXKKLUZNAQNME-DYRZZGSRSA-N. The full InChI is InChI=1S/C26H15NO6/c28-23-19-21(13-7-1-5-11-17(13)31-23)33-22-14-8-2-6-12-18(14)32-24(29)20(22)26(19)15-9-3-4-10-16(15)27-25(26)30/h1-12,19,21H,(H,27,30)/t19-,21+,26+/m1/s1.
What are the key properties of (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione?
(3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione has a molecular weight of 437.41 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione is sourced from PubChem (CID 40845195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).