(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

C18H20O8 — CID 91238537

IUPAC(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
SMILESC[C@H]1CCCC(O)C(=O)C(=O)C[C@H]2O[C@@H]2c2cc(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/h5-6,8,11,14,17,19-21H,2-4,7H2,1H3/t8-,11?,14+,17+/m0/s1
InChIKeyYNNAPFRVZKOBFN-ICYQJFGQSA-N
MW364.35 g/mol
LogP1.16
Rot. Bonds

About (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

(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 (PubChem CID 91238537) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91238537
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name(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
SMILESC[C@H]1CCCC(O)C(=O)C(=O)C[C@H]2O[C@@H]2c2cc(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/h5-6,8,11,14,17,19-21H,2-4,7H2,1H3/t8-,11?,14+,17+/m0/s1
InChIKeyYNNAPFRVZKOBFN-ICYQJFGQSA-N
XLogP1.16
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
CID 14314905
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
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-2,10-dione
CID 72833781
(4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 162811856
(4R,6R,8R,11E,13R)-13,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 45273471
(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 162623626
18,20-dihydroxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,18,20-tetraen-16-one
CID 162816439
(5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
CID 163022171
(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
CID 44566247
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCCC(O)C(=O)C(=O)C[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (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?
The InChIKey is YNNAPFRVZKOBFN-ICYQJFGQSA-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/h5-6,8,11,14,17,19-21H,2-4,7H2,1H3/t8-,11?,14+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.35 g/mol, XLogP of 1.16, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91238537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).