(1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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

C21H16O8 — CID 14845980

IUPAC(1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1[C@@H]4O
InChIInChI=1S/C21H16O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,17-19,22,24H,7H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1
InChIKeyDIBXCWWZBPEJSW-MFGAOICXSA-N
MW396.35 g/mol
LogP1.62
Rot. Bonds1

About (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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,12S,13R)-5,7-dihydroxy-13-methoxy-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 14845980) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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,12S,13R)-5,7-dihydroxy-13-methoxy-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 CID14845980
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name(1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1[C@@H]4O
InChIInChI=1S/C21H16O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,17-19,22,24H,7H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1
InChIKeyDIBXCWWZBPEJSW-MFGAOICXSA-N
XLogP1.62
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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,12S,13R)-5,7-dihydroxy-13-methoxy-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,12S,13R)-5,7-dihydroxy-13-methoxy-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 14845980) is (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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,12S,13R)-5,7-dihydroxy-13-methoxy-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,12S,13R)-5,7-dihydroxy-13-methoxy-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 CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1[C@@H]4O.
What is the InChIKey of (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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 DIBXCWWZBPEJSW-MFGAOICXSA-N. The full InChI is InChI=1S/C21H16O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,17-19,22,24H,7H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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,12S,13R)-5,7-dihydroxy-13-methoxy-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 396.35 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-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 14845980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).