(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione

C20H28O3 — CID 163017406

IUPAC(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione
SMILESC/C1=C/C[C@H]2CCC3=C([C@H](C[C@H](C)CC(=O)C1)OC3=O)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h5,13-14,17H,6-11H2,1-4H3/b12-5-/t13-,14+,17+/m1/s1
InChIKeyWRQUVVQKPFKTHV-KBRINNNTSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds

About (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione

(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione (PubChem CID 163017406) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione.

Molecular Properties

Compound Name(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione
PubChem CID163017406
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione
SMILESC/C1=C/C[C@H]2CCC3=C([C@H](C[C@H](C)CC(=O)C1)OC3=O)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h5,13-14,17H,6-11H2,1-4H3/b12-5-/t13-,14+,17+/m1/s1
InChIKeyWRQUVVQKPFKTHV-KBRINNNTSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione?
The IUPAC name of (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione (CID 163017406) is (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione.
What is the SMILES notation for (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione?
The canonical SMILES for (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione is C/C1=C/C[C@H]2CCC3=C([C@H](C[C@H](C)CC(=O)C1)OC3=O)C2(C)C.
What is the InChIKey of (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione?
The InChIKey is WRQUVVQKPFKTHV-KBRINNNTSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h5,13-14,17H,6-11H2,1-4H3/b12-5-/t13-,14+,17+/m1/s1.
What are the key properties of (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione?
(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione has a molecular weight of 316.44 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione is sourced from PubChem (CID 163017406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).