(1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one

C20H26O2 — CID 14565466

IUPAC(1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one
SMILESC/C1=C/c2occ(C)c2C[C@H]2[C@H](C)C=CC(=O)[C@]2(C)CCC1
InChIInChI=1S/C20H26O2/c1-13-6-5-9-20(4)17(14(2)7-8-19(20)21)11-16-15(3)12-22-18(16)10-13/h7-8,10,12,14,17H,5-6,9,11H2,1-4H3/b13-10-/t14-,17+,20-/m1/s1
InChIKeyLHJBKKIYSPMWTO-RXXGLDPESA-N
MW298.43 g/mol
LogP5.12
Rot. Bonds

About (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one

(1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one (PubChem CID 14565466) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one.

Molecular Properties

Compound Name(1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one
PubChem CID14565466
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one
SMILESC/C1=C/c2occ(C)c2C[C@H]2[C@H](C)C=CC(=O)[C@]2(C)CCC1
InChIInChI=1S/C20H26O2/c1-13-6-5-9-20(4)17(14(2)7-8-19(20)21)11-16-15(3)12-22-18(16)10-13/h7-8,10,12,14,17H,5-6,9,11H2,1-4H3/b13-10-/t14-,17+,20-/m1/s1
InChIKeyLHJBKKIYSPMWTO-RXXGLDPESA-N
XLogP5.12
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one?
The IUPAC name of (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one (CID 14565466) is (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one.
What is the SMILES notation for (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one?
The canonical SMILES for (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one is C/C1=C/c2occ(C)c2C[C@H]2[C@H](C)C=CC(=O)[C@]2(C)CCC1.
What is the InChIKey of (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one?
The InChIKey is LHJBKKIYSPMWTO-RXXGLDPESA-N. The full InChI is InChI=1S/C20H26O2/c1-13-6-5-9-20(4)17(14(2)7-8-19(20)21)11-16-15(3)12-22-18(16)10-13/h7-8,10,12,14,17H,5-6,9,11H2,1-4H3/b13-10-/t14-,17+,20-/m1/s1.
What are the key properties of (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one?
(1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one has a molecular weight of 298.43 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one is sourced from PubChem (CID 14565466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).