(1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one

C20H14O7 — CID 24899655

IUPAC(1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one
SMILESO=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O
InChIInChI=1S/C20H14O7/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/h1-5,16-18,22-23H,6-7H2/t16-,17-,18-,19-,20+/m1/s1
InChIKeyKMEFIGLUOCJXJM-WAPOTWQKSA-N
MW366.33 g/mol
LogP1.99
Rot. Bonds

About (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one

(1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one (PubChem CID 24899655) has the molecular formula C20H14O7 and a molecular weight of 366.33 g/mol. Its IUPAC name is (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one.

Molecular Properties

Compound Name(1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one
PubChem CID24899655
Molecular FormulaC20H14O7
Molecular Weight366.33 g/mol
Exact Mass366.07
IUPAC Name(1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one
SMILESO=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O
InChIInChI=1S/C20H14O7/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/h1-5,16-18,22-23H,6-7H2/t16-,17-,18-,19-,20+/m1/s1
InChIKeyKMEFIGLUOCJXJM-WAPOTWQKSA-N
XLogP1.99
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one?
The IUPAC name of (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one (CID 24899655) is (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one.
What is the SMILES notation for (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one?
The canonical SMILES for (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one is O=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O.
What is the InChIKey of (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one?
The InChIKey is KMEFIGLUOCJXJM-WAPOTWQKSA-N. The full InChI is InChI=1S/C20H14O7/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/h1-5,16-18,22-23H,6-7H2/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one?
(1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one has a molecular weight of 366.33 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,12R)-5,7-dihydroxy-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-hexaen-15-one is sourced from PubChem (CID 24899655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).