(1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione

C20H22O5 — CID 122179371

IUPAC(1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione
SMILESC[C@@]12C(=O)CC[C@H]1C1=C(C[C@H]2O)[C@@]2(C)CC[C@H](O)c3coc(c32)C1=O
InChIInChI=1S/C20H22O5/c1-19-6-5-12(21)9-8-25-18(16(9)19)17(24)15-10-3-4-13(22)20(10,2)14(23)7-11(15)19/h8,10,12,14,21,23H,3-7H2,1-2H3/t10-,12-,14+,19+,20-/m0/s1
InChIKeyFYMBAVJVYAXZHX-ZCRWSXSMSA-N
MW342.39 g/mol
LogP2.61
Rot. Bonds

About (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione

(1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione (PubChem CID 122179371) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione.

Molecular Properties

Compound Name(1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione
PubChem CID122179371
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione
SMILESC[C@@]12C(=O)CC[C@H]1C1=C(C[C@H]2O)[C@@]2(C)CC[C@H](O)c3coc(c32)C1=O
InChIInChI=1S/C20H22O5/c1-19-6-5-12(21)9-8-25-18(16(9)19)17(24)15-10-3-4-13(22)20(10,2)14(23)7-11(15)19/h8,10,12,14,21,23H,3-7H2,1-2H3/t10-,12-,14+,19+,20-/m0/s1
InChIKeyFYMBAVJVYAXZHX-ZCRWSXSMSA-N
XLogP2.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione?
The IUPAC name of (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione (CID 122179371) is (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione.
What is the SMILES notation for (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione?
The canonical SMILES for (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione is C[C@@]12C(=O)CC[C@H]1C1=C(C[C@H]2O)[C@@]2(C)CC[C@H](O)c3coc(c32)C1=O.
What is the InChIKey of (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione?
The InChIKey is FYMBAVJVYAXZHX-ZCRWSXSMSA-N. The full InChI is InChI=1S/C20H22O5/c1-19-6-5-12(21)9-8-25-18(16(9)19)17(24)15-10-3-4-13(22)20(10,2)14(23)7-11(15)19/h8,10,12,14,21,23H,3-7H2,1-2H3/t10-,12-,14+,19+,20-/m0/s1.
What are the key properties of (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione?
(1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione has a molecular weight of 342.39 g/mol, XLogP of 2.61, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione is sourced from PubChem (CID 122179371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).