(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

C22H26O8 — CID 11122608

IUPAC(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
SMILESCOc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C/C[C@H](C)OC2=O
InChIInChI=1S/C22H26O8/c1-11-6-5-7-14(23)20-17(29-22(2,3)30-20)10-16-19(28-16)13-8-12(26-4)9-15(24)18(13)21(25)27-11/h5,7-9,11,16-17,19-20,24H,6,10H2,1-4H3/b7-5+/t11-,16+,17-,19+,20+/m0/s1
InChIKeyRXCSWCNELIVGCA-NAJIVVMESA-N
MW418.44 g/mol
LogP2.83
Rot. Bonds1

About (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

(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 (PubChem CID 11122608) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11122608
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C/C[C@H](C)OC2=O
InChIInChI=1S/C22H26O8/c1-11-6-5-7-14(23)20-17(29-22(2,3)30-20)10-16-19(28-16)13-8-12(26-4)9-15(24)18(13)21(25)27-11/h5,7-9,11,16-17,19-20,24H,6,10H2,1-4H3/b7-5+/t11-,16+,17-,19+,20+/m0/s1
InChIKeyRXCSWCNELIVGCA-NAJIVVMESA-N
XLogP2.83
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
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
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
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
(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
(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
(5R,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione
CID 58750064

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C/C[C@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is RXCSWCNELIVGCA-NAJIVVMESA-N. The full InChI is InChI=1S/C22H26O8/c1-11-6-5-7-14(23)20-17(29-22(2,3)30-20)10-16-19(28-16)13-8-12(26-4)9-15(24)18(13)21(25)27-11/h5,7-9,11,16-17,19-20,24H,6,10H2,1-4H3/b7-5+/t11-,16+,17-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.44 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11122608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).