(1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

C21H16O8 — CID 10475830

IUPAC(1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)CC4=O
InChIInChI=1S/C21H16O8/c1-26-16-8-11(23)9-3-2-4-13-18(9)21(16)28-14-6-5-10(22)17-12(24)7-15(25)20(27-13,29-21)19(14)17/h2-6,15-16,22,25H,7-8H2,1H3/t15-,16-,20-,21-/m1/s1
InChIKeyCOQZIFBYYMDZIZ-IMAQQZIHSA-N
MW396.35 g/mol
LogP1.75
Rot. Bonds1

About (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

(1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (PubChem CID 10475830) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.

Molecular Properties

Compound Name(1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
PubChem CID10475830
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name(1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)CC4=O
InChIInChI=1S/C21H16O8/c1-26-16-8-11(23)9-3-2-4-13-18(9)21(16)28-14-6-5-10(22)17-12(24)7-15(25)20(27-13,29-21)19(14)17/h2-6,15-16,22,25H,7-8H2,1H3/t15-,16-,20-,21-/m1/s1
InChIKeyCOQZIFBYYMDZIZ-IMAQQZIHSA-N
XLogP1.75
TPSA111.52 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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The IUPAC name of (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (CID 10475830) is (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.
What is the SMILES notation for (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The canonical SMILES for (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)CC4=O.
What is the InChIKey of (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The InChIKey is COQZIFBYYMDZIZ-IMAQQZIHSA-N. The full InChI is InChI=1S/C21H16O8/c1-26-16-8-11(23)9-3-2-4-13-18(9)21(16)28-14-6-5-10(22)17-12(24)7-15(25)20(27-13,29-21)19(14)17/h2-6,15-16,22,25H,7-8H2,1H3/t15-,16-,20-,21-/m1/s1.
What are the key properties of (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
(1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione has a molecular weight of 396.35 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,20R)-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is sourced from PubChem (CID 10475830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).