methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate

C20H24O9 — CID 163185620

IUPACmethyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate
SMILESCOC(=O)[C@@]1(O)/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H24O9/c1-10-5-4-6-20(25,19(24)27-3)15(22)9-14-17(29-14)12-7-11(26-2)8-13(21)16(12)18(23)28-10/h4,6-8,10,14-15,17,21-22,25H,5,9H2,1-3H3/b6-4-/t10-,14+,15-,17+,20+/m0/s1
InChIKeyKFYHMUXHQAGCDJ-VTQWQPDJSA-N
MW408.40 g/mol
LogP1.00
Rot. Bonds2

About methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate

methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate (PubChem CID 163185620) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate
PubChem CID163185620
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Namemethyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate
SMILESCOC(=O)[C@@]1(O)/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H24O9/c1-10-5-4-6-20(25,19(24)27-3)15(22)9-14-17(29-14)12-7-11(26-2)8-13(21)16(12)18(23)28-10/h4,6-8,10,14-15,17,21-22,25H,5,9H2,1-3H3/b6-4-/t10-,14+,15-,17+,20+/m0/s1
InChIKeyKFYHMUXHQAGCDJ-VTQWQPDJSA-N
XLogP1.00
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate with MolForge

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Related Compounds

methyl (2R,4R,6S,8E,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate
CID 101464742
(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,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
[(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate
CID 23281168
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
(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
(2R,4R,7R,12S)-7,8,16-trihydroxy-18-methoxy-12-methyl-10-methylsulfanyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-6,14-dione
CID 91425976
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate?
The IUPAC name of methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate (CID 163185620) is methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate.
What is the SMILES notation for methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate?
The canonical SMILES for methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate is COC(=O)[C@@]1(O)/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O.
What is the InChIKey of methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate?
The InChIKey is KFYHMUXHQAGCDJ-VTQWQPDJSA-N. The full InChI is InChI=1S/C20H24O9/c1-10-5-4-6-20(25,19(24)27-3)15(22)9-14-17(29-14)12-7-11(26-2)8-13(21)16(12)18(23)28-10/h4,6-8,10,14-15,17,21-22,25H,5,9H2,1-3H3/b6-4-/t10-,14+,15-,17+,20+/m0/s1.
What are the key properties of methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate?
methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate has a molecular weight of 408.40 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate is sourced from PubChem (CID 163185620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).