(1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione

C20H24O5 — CID 23280880

IUPAC(1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione
SMILESCOC1=C2C(=O)O[C@@]13C[C@@H](C)C=C[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C2=O
InChIInChI=1S/C20H24O5/c1-11-5-6-14-7-8-15(21)12(2)9-13(3)17(22)16-18(24-4)20(14,10-11)25-19(16)23/h5-8,11-14H,9-10H2,1-4H3/b8-7-/t11-,12-,13+,14-,20+/m0/s1
InChIKeyANVVFZSODIYUDY-BSCKIEDASA-N
MW344.41 g/mol
LogP2.77
Rot. Bonds1

About (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione

(1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione (PubChem CID 23280880) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione.

Molecular Properties

Compound Name(1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione
PubChem CID23280880
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione
SMILESCOC1=C2C(=O)O[C@@]13C[C@@H](C)C=C[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C2=O
InChIInChI=1S/C20H24O5/c1-11-5-6-14-7-8-15(21)12(2)9-13(3)17(22)16-18(24-4)20(14,10-11)25-19(16)23/h5-8,11-14H,9-10H2,1-4H3/b8-7-/t11-,12-,13+,14-,20+/m0/s1
InChIKeyANVVFZSODIYUDY-BSCKIEDASA-N
XLogP2.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione?
The IUPAC name of (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione (CID 23280880) is (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione.
What is the SMILES notation for (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione?
The canonical SMILES for (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione is COC1=C2C(=O)O[C@@]13C[C@@H](C)C=C[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C2=O.
What is the InChIKey of (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione?
The InChIKey is ANVVFZSODIYUDY-BSCKIEDASA-N. The full InChI is InChI=1S/C20H24O5/c1-11-5-6-14-7-8-15(21)12(2)9-13(3)17(22)16-18(24-4)20(14,10-11)25-19(16)23/h5-8,11-14H,9-10H2,1-4H3/b8-7-/t11-,12-,13+,14-,20+/m0/s1.
What are the key properties of (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione?
(1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione has a molecular weight of 344.41 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7Z,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione is sourced from PubChem (CID 23280880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).