(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one

C19H20O6 — CID 162889467

IUPAC(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one
SMILESO=C1C[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O6/c20-12-5-10-1-3-15(21)13(6-10)14-7-11(2-4-16(14)22)8-17(23)19(25)18(24)9-12/h1-4,6-7,12,17,19-23,25H,5,8-9H2/t12-,17+,19-/m0/s1
InChIKeyGFMNQABPAWAJJB-WILYLXEWSA-N
MW344.36 g/mol
LogP0.91
Rot. Bonds

About (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one

(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one (PubChem CID 162889467) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one.

Molecular Properties

Compound Name(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one
PubChem CID162889467
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one
SMILESO=C1C[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O6/c20-12-5-10-1-3-15(21)13(6-10)14-7-11(2-4-16(14)22)8-17(23)19(25)18(24)9-12/h1-4,6-7,12,17,19-23,25H,5,8-9H2/t12-,17+,19-/m0/s1
InChIKeyGFMNQABPAWAJJB-WILYLXEWSA-N
XLogP0.91
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one?
The IUPAC name of (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one (CID 162889467) is (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one.
What is the SMILES notation for (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one?
The canonical SMILES for (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one is O=C1C[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one?
The InChIKey is GFMNQABPAWAJJB-WILYLXEWSA-N. The full InChI is InChI=1S/C19H20O6/c20-12-5-10-1-3-15(21)13(6-10)14-7-11(2-4-16(14)22)8-17(23)19(25)18(24)9-12/h1-4,6-7,12,17,19-23,25H,5,8-9H2/t12-,17+,19-/m0/s1.
What are the key properties of (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one?
(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one has a molecular weight of 344.36 g/mol, XLogP of 0.91, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one is sourced from PubChem (CID 162889467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).