(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

C20H26O8S — CID 91425976

IUPAC(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
SMILESCOc1cc(O)c2c(c1)[C@H]1O[C@@H]1CC(=O)[C@H](O)C(O)CC(SC)C[C@H](C)OC2=O
InChIInChI=1S/C20H26O8S/c1-9-4-11(29-3)7-14(22)18(24)15(23)8-16-19(28-16)12-5-10(26-2)6-13(21)17(12)20(25)27-9/h5-6,9,11,14,16,18-19,21-22,24H,4,7-8H2,1-3H3/t9-,11?,14?,16+,18+,19+/m0/s1
InChIKeyVVIYGGBDTLIAMV-ZJAREQRLSA-N
MW426.49 g/mol
LogP1.59
Rot. Bonds2

About (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

(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 (PubChem CID 91425976) has the molecular formula C20H26O8S and a molecular weight of 426.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91425976
Molecular FormulaC20H26O8S
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1)[C@H]1O[C@@H]1CC(=O)[C@H](O)C(O)CC(SC)C[C@H](C)OC2=O
InChIInChI=1S/C20H26O8S/c1-9-4-11(29-3)7-14(22)18(24)15(23)8-16-19(28-16)12-5-10(26-2)6-13(21)17(12)20(25)27-9/h5-6,9,11,14,16,18-19,21-22,24H,4,7-8H2,1-3H3/t9-,11?,14?,16+,18+,19+/m0/s1
InChIKeyVVIYGGBDTLIAMV-ZJAREQRLSA-N
XLogP1.59
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1)[C@H]1O[C@@H]1CC(=O)[C@H](O)C(O)CC(SC)C[C@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is VVIYGGBDTLIAMV-ZJAREQRLSA-N. The full InChI is InChI=1S/C20H26O8S/c1-9-4-11(29-3)7-14(22)18(24)15(23)8-16-19(28-16)12-5-10(26-2)6-13(21)17(12)20(25)27-9/h5-6,9,11,14,16,18-19,21-22,24H,4,7-8H2,1-3H3/t9-,11?,14?,16+,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.49 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91425976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).