(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione

C20H12O7 — CID 10428831

IUPAC(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione
SMILESO=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O
InChIInChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-5,17-18,22H,6-7H2/t17-,18-,19-,20+/m1/s1
InChIKeyGAOSSIYAGPZGKQ-WTGUMLROSA-N
MW364.31 g/mol
LogP2.14
Rot. Bonds

About (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione

(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione (PubChem CID 10428831) has the molecular formula C20H12O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione.

Molecular Properties

Compound Name(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione
PubChem CID10428831
Molecular FormulaC20H12O7
Molecular Weight364.31 g/mol
Exact Mass364.06
IUPAC Name(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione
SMILESO=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O
InChIInChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-5,17-18,22H,6-7H2/t17-,18-,19-,20+/m1/s1
InChIKeyGAOSSIYAGPZGKQ-WTGUMLROSA-N
XLogP2.14
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione?
The IUPAC name of (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione (CID 10428831) is (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione.
What is the SMILES notation for (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione?
The canonical SMILES for (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione is O=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O.
What is the InChIKey of (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione?
The InChIKey is GAOSSIYAGPZGKQ-WTGUMLROSA-N. The full InChI is InChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-5,17-18,22H,6-7H2/t17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione?
(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione has a molecular weight of 364.31 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione is sourced from PubChem (CID 10428831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).