7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

C19H16O12 — CID 163203838

IUPAC7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILESO=c1oc2c(O)c(OCC(O)C(O)O)cc3c(=O)oc4c(O)c(OCCO)cc1c4c23
InChIInChI=1S/C19H16O12/c20-1-2-28-9-3-6-11-12-7(19(27)30-15(11)13(9)22)4-10(29-5-8(21)17(24)25)14(23)16(12)31-18(6)26/h3-4,8,17,20-25H,1-2,5H2
InChIKeyXNJDGQGCYPUCHP-UHFFFAOYSA-N
MW436.33 g/mol
LogP-0.68
Rot. Bonds7

About 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (PubChem CID 163203838) has the molecular formula C19H16O12 and a molecular weight of 436.33 g/mol. Its IUPAC name is 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.

Molecular Properties

Compound Name7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
PubChem CID163203838
Molecular FormulaC19H16O12
Molecular Weight436.33 g/mol
Exact Mass436.06
IUPAC Name7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILESO=c1oc2c(O)c(OCC(O)C(O)O)cc3c(=O)oc4c(O)c(OCCO)cc1c4c23
InChIInChI=1S/C19H16O12/c20-1-2-28-9-3-6-11-12-7(19(27)30-15(11)13(9)22)4-10(29-5-8(21)17(24)25)14(23)16(12)31-18(6)26/h3-4,8,17,20-25H,1-2,5H2
InChIKeyXNJDGQGCYPUCHP-UHFFFAOYSA-N
XLogP-0.68
TPSA200.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.33
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The IUPAC name of 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (CID 163203838) is 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.
What is the SMILES notation for 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The canonical SMILES for 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is O=c1oc2c(O)c(OCC(O)C(O)O)cc3c(=O)oc4c(O)c(OCCO)cc1c4c23.
What is the InChIKey of 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The InChIKey is XNJDGQGCYPUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O12/c20-1-2-28-9-3-6-11-12-7(19(27)30-15(11)13(9)22)4-10(29-5-8(21)17(24)25)14(23)16(12)31-18(6)26/h3-4,8,17,20-25H,1-2,5H2.
What are the key properties of 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione has a molecular weight of 436.33 g/mol, XLogP of -0.68, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-dihydroxy-6-(2-hydroxyethoxy)-13-(2,3,3-trihydroxypropoxy)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is sourced from PubChem (CID 163203838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).