(11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione

C22H17NO7 — CID 10971551

IUPAC(11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione
SMILESCOC1=C2O[C@@H]3O[C@]4(C(=O)N(C(C)=O)c5ccccc54)[C@@H]3C2=CC2C=CC(=O)OC12
InChIInChI=1S/C22H17NO7/c1-10(24)23-14-6-4-3-5-13(14)22(21(23)26)16-12-9-11-7-8-15(25)28-17(11)19(27-2)18(12)29-20(16)30-22/h3-9,11,16-17,20H,1-2H3/t11?,16-,17?,20-,22+/m1/s1
InChIKeyQOHYUBXHEQTQMA-GBGKWIKASA-N
MW407.38 g/mol
LogP1.67
Rot. Bonds1

About (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione

(11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione (PubChem CID 10971551) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione.

Molecular Properties

Compound Name(11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione
PubChem CID10971551
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name(11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione
SMILESCOC1=C2O[C@@H]3O[C@]4(C(=O)N(C(C)=O)c5ccccc54)[C@@H]3C2=CC2C=CC(=O)OC12
InChIInChI=1S/C22H17NO7/c1-10(24)23-14-6-4-3-5-13(14)22(21(23)26)16-12-9-11-7-8-15(25)28-17(11)19(27-2)18(12)29-20(16)30-22/h3-9,11,16-17,20H,1-2H3/t11?,16-,17?,20-,22+/m1/s1
InChIKeyQOHYUBXHEQTQMA-GBGKWIKASA-N
XLogP1.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione?
The IUPAC name of (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione (CID 10971551) is (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione.
What is the SMILES notation for (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione?
The canonical SMILES for (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione is COC1=C2O[C@@H]3O[C@]4(C(=O)N(C(C)=O)c5ccccc54)[C@@H]3C2=CC2C=CC(=O)OC12.
What is the InChIKey of (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione?
The InChIKey is QOHYUBXHEQTQMA-GBGKWIKASA-N. The full InChI is InChI=1S/C22H17NO7/c1-10(24)23-14-6-4-3-5-13(14)22(21(23)26)16-12-9-11-7-8-15(25)28-17(11)19(27-2)18(12)29-20(16)30-22/h3-9,11,16-17,20H,1-2H3/t11?,16-,17?,20-,22+/m1/s1.
What are the key properties of (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione?
(11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione has a molecular weight of 407.38 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R,14R)-1'-acetyl-2-methoxyspiro[4,13,15-trioxatetracyclo[8.5.0.03,8.011,14]pentadeca-1,6,9-triene-12,3'-indole]-2',5-dione is sourced from PubChem (CID 10971551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).