(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

C18H20O7 — CID 162917083

IUPAC(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@H]2C[C@H](O)/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H20O7/c1-9-4-15-16(25-15)8-12(20)3-2-11(19)5-10-6-13(21)7-14(22)17(10)18(23)24-9/h2-3,6-7,9,12,15-16,20-22H,4-5,8H2,1H3/b3-2-/t9-,12-,15-,16+/m1/s1
InChIKeyPDABOOGSLAXXJV-SKSBPMMSSA-N
MW348.35 g/mol
LogP1.23
Rot. Bonds

About (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (PubChem CID 162917083) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.

Molecular Properties

Compound Name(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
PubChem CID162917083
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@H]2C[C@H](O)/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H20O7/c1-9-4-15-16(25-15)8-12(20)3-2-11(19)5-10-6-13(21)7-14(22)17(10)18(23)24-9/h2-3,6-7,9,12,15-16,20-22H,4-5,8H2,1H3/b3-2-/t9-,12-,15-,16+/m1/s1
InChIKeyPDABOOGSLAXXJV-SKSBPMMSSA-N
XLogP1.23
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The IUPAC name of (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (CID 162917083) is (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.
What is the SMILES notation for (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The canonical SMILES for (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is C[C@@H]1C[C@H]2O[C@H]2C[C@H](O)/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The InChIKey is PDABOOGSLAXXJV-SKSBPMMSSA-N. The full InChI is InChI=1S/C18H20O7/c1-9-4-15-16(25-15)8-12(20)3-2-11(19)5-10-6-13(21)7-14(22)17(10)18(23)24-9/h2-3,6-7,9,12,15-16,20-22H,4-5,8H2,1H3/b3-2-/t9-,12-,15-,16+/m1/s1.
What are the key properties of (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione has a molecular weight of 348.35 g/mol, XLogP of 1.23, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is sourced from PubChem (CID 162917083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).