(1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione

C18H16O9 — CID 71454293

IUPAC(1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione
SMILESCC(=O)C1=C(O)C=C2O[C@]34O[C@@]3(C(C)=O)C(=O)C(C)=C(O)[C@]4(O)[C@@]2(C)C1=O
InChIInChI=1S/C18H16O9/c1-6-12(22)16(8(3)20)18(27-16)17(25,13(6)23)15(4)10(26-18)5-9(21)11(7(2)19)14(15)24/h5,21,23,25H,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyURWDTWBQFIXPCU-OWSLCNJRSA-N
MW376.32 g/mol
LogP0.09
Rot. Bonds2

About (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione

(1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione (PubChem CID 71454293) has the molecular formula C18H16O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione.

Molecular Properties

Compound Name(1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione
PubChem CID71454293
Molecular FormulaC18H16O9
Molecular Weight376.32 g/mol
Exact Mass376.08
IUPAC Name(1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione
SMILESCC(=O)C1=C(O)C=C2O[C@]34O[C@@]3(C(C)=O)C(=O)C(C)=C(O)[C@]4(O)[C@@]2(C)C1=O
InChIInChI=1S/C18H16O9/c1-6-12(22)16(8(3)20)18(27-16)17(25,13(6)23)15(4)10(26-18)5-9(21)11(7(2)19)14(15)24/h5,21,23,25H,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyURWDTWBQFIXPCU-OWSLCNJRSA-N
XLogP0.09
TPSA150.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione?
The IUPAC name of (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione (CID 71454293) is (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione.
What is the SMILES notation for (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione?
The canonical SMILES for (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione is CC(=O)C1=C(O)C=C2O[C@]34O[C@@]3(C(C)=O)C(=O)C(C)=C(O)[C@]4(O)[C@@]2(C)C1=O.
What is the InChIKey of (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione?
The InChIKey is URWDTWBQFIXPCU-OWSLCNJRSA-N. The full InChI is InChI=1S/C18H16O9/c1-6-12(22)16(8(3)20)18(27-16)17(25,13(6)23)15(4)10(26-18)5-9(21)11(7(2)19)14(15)24/h5,21,23,25H,1-4H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione?
(1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione has a molecular weight of 376.32 g/mol, XLogP of 0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione is sourced from PubChem (CID 71454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).