6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

C18H20O8 — CID 73228823

IUPAC6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILESCC1CC=CC(=O)C(O)C(O)CC2OC2c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H20O8/c1-8-3-2-4-11(20)16(23)13(22)7-14-17(26-14)10-5-9(19)6-12(21)15(10)18(24)25-8/h2,4-6,8,13-14,16-17,19,21-23H,3,7H2,1H3
InChIKeyTVTWZJGIBKNRLB-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.72
Rot. Bonds

About 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione (PubChem CID 73228823) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione.

Molecular Properties

Compound Name6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
PubChem CID73228823
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILESCC1CC=CC(=O)C(O)C(O)CC2OC2c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H20O8/c1-8-3-2-4-11(20)16(23)13(22)7-14-17(26-14)10-5-9(19)6-12(21)15(10)18(24)25-8/h2,4-6,8,13-14,16-17,19,21-23H,3,7H2,1H3
InChIKeyTVTWZJGIBKNRLB-UHFFFAOYSA-N
XLogP0.72
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 168972845
(2S,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 154584061
(2R,4R,6S,7S,9E,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 11728572
(2R,4R,6S,7S,9Z,12S)-6,16-dihydroxy-7,18-dimethoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 102087754
(2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 58623820
(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione
CID 44597574
(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 59466773
(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione
CID 71273329
(2R,4R,6S,10S,12E,15S)-19-hydroxy-21-methoxy-8,8,15-trimethyl-3,7,9,16-tetraoxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraene-11,17-dione
CID 11122608
(2R,4R,12S)-8,16,18-trihydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-6,7,14-trione
CID 91238537
(4S,6E,9R,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 156580487
(4S,9S,10S,12Z)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 163036879

Frequently Asked Questions

What is the IUPAC name of 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The IUPAC name of 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione (CID 73228823) is 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione.
What is the SMILES notation for 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The canonical SMILES for 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione is CC1CC=CC(=O)C(O)C(O)CC2OC2c2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The InChIKey is TVTWZJGIBKNRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8/c1-8-3-2-4-11(20)16(23)13(22)7-14-17(26-14)10-5-9(19)6-12(21)15(10)18(24)25-8/h2,4-6,8,13-14,16-17,19,21-23H,3,7H2,1H3.
What are the key properties of 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione has a molecular weight of 364.35 g/mol, XLogP of 0.72, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione is sourced from PubChem (CID 73228823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).