(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

C16H18O6 — CID 14314905

IUPAC(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
SMILESC[C@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3/t8-,12-,16+/m0/s1
InChIKeyBVDHPBILFRQGEC-YYDSMBMDSA-N
MW306.31 g/mol
LogP1.71
Rot. Bonds

About (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

(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 (PubChem CID 14314905) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14314905
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name(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
SMILESC[C@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3/t8-,12-,16+/m0/s1
InChIKeyBVDHPBILFRQGEC-YYDSMBMDSA-N
XLogP1.71
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is BVDHPBILFRQGEC-YYDSMBMDSA-N. The full InChI is InChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3/t8-,12-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.31 g/mol, XLogP of 1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14314905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).