(1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione

C20H8Cl2O8 — CID 162889286

IUPAC(1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione
SMILESO=C1c2c(O)c(Cl)cc3c2[C@@]2(Oc4cc(Cl)c(O)c5c4[C@]3(O2)[C@@H]2OC2C5=O)[C@@H]2OC12
InChIInChI=1S/C20H8Cl2O8/c21-4-1-3-9-7(11(4)23)13(25)16-18(28-16)20(9)29-6-2-5(22)12(24)8-10(6)19(3,30-20)17-15(27-17)14(8)26/h1-2,15-18,23-24H/t15?,16?,17-,18-,19+,20+/m1/s1
InChIKeyNJXOYNMFAXWFQF-DFQMEVPNSA-N
MW447.18 g/mol
LogP2.15
Rot. Bonds

About (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione

(1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione (PubChem CID 162889286) has the molecular formula C20H8Cl2O8 and a molecular weight of 447.18 g/mol. Its IUPAC name is (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione.

Molecular Properties

Compound Name(1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione
PubChem CID162889286
Molecular FormulaC20H8Cl2O8
Molecular Weight447.18 g/mol
Exact Mass445.96
IUPAC Name(1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione
SMILESO=C1c2c(O)c(Cl)cc3c2[C@@]2(Oc4cc(Cl)c(O)c5c4[C@]3(O2)[C@@H]2OC2C5=O)[C@@H]2OC12
InChIInChI=1S/C20H8Cl2O8/c21-4-1-3-9-7(11(4)23)13(25)16-18(28-16)20(9)29-6-2-5(22)12(24)8-10(6)19(3,30-20)17-15(27-17)14(8)26/h1-2,15-18,23-24H/t15?,16?,17-,18-,19+,20+/m1/s1
InChIKeyNJXOYNMFAXWFQF-DFQMEVPNSA-N
XLogP2.15
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.18
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione?
The IUPAC name of (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione (CID 162889286) is (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione.
What is the SMILES notation for (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione?
The canonical SMILES for (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione is O=C1c2c(O)c(Cl)cc3c2[C@@]2(Oc4cc(Cl)c(O)c5c4[C@]3(O2)[C@@H]2OC2C5=O)[C@@H]2OC12.
What is the InChIKey of (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione?
The InChIKey is NJXOYNMFAXWFQF-DFQMEVPNSA-N. The full InChI is InChI=1S/C20H8Cl2O8/c21-4-1-3-9-7(11(4)23)13(25)16-18(28-16)20(9)29-6-2-5(22)12(24)8-10(6)19(3,30-20)17-15(27-17)14(8)26/h1-2,15-18,23-24H/t15?,16?,17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione?
(1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione has a molecular weight of 447.18 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,12S,13R)-8,19-dichloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione is sourced from PubChem (CID 162889286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).