(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione

C16H16O5 — CID 163187896

IUPAC(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
SMILESC[C@]12C(=O)O[C@@H]3C=C4COC(=O)C=C4[C@@](C)(C=C[C@@H]1O)[C@H]32
InChIInChI=1S/C16H16O5/c1-15-4-3-11(17)16(2)13(15)10(21-14(16)19)5-8-7-20-12(18)6-9(8)15/h3-6,10-11,13,17H,7H2,1-2H3/t10-,11+,13+,15-,16+/m1/s1
InChIKeyHBGYEPXELMLLBL-ATIUZVCESA-N
MW288.30 g/mol
LogP0.89
Rot. Bonds

About (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione

(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione (PubChem CID 163187896) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione.

Molecular Properties

Compound Name(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
PubChem CID163187896
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
SMILESC[C@]12C(=O)O[C@@H]3C=C4COC(=O)C=C4[C@@](C)(C=C[C@@H]1O)[C@H]32
InChIInChI=1S/C16H16O5/c1-15-4-3-11(17)16(2)13(15)10(21-14(16)19)5-8-7-20-12(18)6-9(8)15/h3-6,10-11,13,17H,7H2,1-2H3/t10-,11+,13+,15-,16+/m1/s1
InChIKeyHBGYEPXELMLLBL-ATIUZVCESA-N
XLogP0.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione with MolForge

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Related Compounds

Nagilactone F
CID 181498
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 46881219
Spirohexenolide A
CID 44557441
Yukonin
CID 9882005
withalongolide F
CID 56926117
Calbistrin A
CID 6438423
Calbistrin B
CID 6438424
Hydroxyisonobilin
CID 6438562
Helenalin-((2-Hydroxyethyl-3-Methyl)Acrylate)
CID 11302856
(1S,6R,9R,12S,16R)-6-ethenyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44178646
(1S,9R,12R,13S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613662
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione?
The IUPAC name of (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione (CID 163187896) is (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione.
What is the SMILES notation for (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione?
The canonical SMILES for (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione is C[C@]12C(=O)O[C@@H]3C=C4COC(=O)C=C4[C@@](C)(C=C[C@@H]1O)[C@H]32.
What is the InChIKey of (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione?
The InChIKey is HBGYEPXELMLLBL-ATIUZVCESA-N. The full InChI is InChI=1S/C16H16O5/c1-15-4-3-11(17)16(2)13(15)10(21-14(16)19)5-8-7-20-12(18)6-9(8)15/h3-6,10-11,13,17H,7H2,1-2H3/t10-,11+,13+,15-,16+/m1/s1.
What are the key properties of (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione?
(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione has a molecular weight of 288.30 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione is sourced from PubChem (CID 163187896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).