(1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione

C20H24O6 — CID 10689866

IUPAC(1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@]1(O)C(=O)[C@@H](C)CC(=O)/C=C(/C)C[C@H]1C=C2C(=O)O1
InChIInChI=1S/C20H24O6/c1-10(2)16-9-17-15-8-14(25-19(15)23)6-11(3)5-13(21)7-12(4)18(22)20(16,24)26-17/h5,8,12,14,16-17,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,16-,17+,20-/m0/s1
InChIKeyLJQPUSXPSUZLOQ-UBOZWUAPSA-N
MW360.41 g/mol
LogP2.02
Rot. Bonds1

About (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione

(1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione (PubChem CID 10689866) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione.

Molecular Properties

Compound Name(1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione
PubChem CID10689866
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@]1(O)C(=O)[C@@H](C)CC(=O)/C=C(/C)C[C@H]1C=C2C(=O)O1
InChIInChI=1S/C20H24O6/c1-10(2)16-9-17-15-8-14(25-19(15)23)6-11(3)5-13(21)7-12(4)18(22)20(16,24)26-17/h5,8,12,14,16-17,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,16-,17+,20-/m0/s1
InChIKeyLJQPUSXPSUZLOQ-UBOZWUAPSA-N
XLogP2.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione?
The IUPAC name of (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione (CID 10689866) is (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione.
What is the SMILES notation for (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione?
The canonical SMILES for (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione is C=C(C)[C@@H]1C[C@H]2O[C@]1(O)C(=O)[C@@H](C)CC(=O)/C=C(/C)C[C@H]1C=C2C(=O)O1.
What is the InChIKey of (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione?
The InChIKey is LJQPUSXPSUZLOQ-UBOZWUAPSA-N. The full InChI is InChI=1S/C20H24O6/c1-10(2)16-9-17-15-8-14(25-19(15)23)6-11(3)5-13(21)7-12(4)18(22)20(16,24)26-17/h5,8,12,14,16-17,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,16-,17+,20-/m0/s1.
What are the key properties of (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione?
(1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione has a molecular weight of 360.41 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione is sourced from PubChem (CID 10689866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).