(1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione

C20H28O3 — CID 23426977

IUPAC(1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
SMILESCC1=C2CC[C@@]3(C)C/C=C(\C)CC(=O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23
InChIInChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h5,13,17-18H,6-11H2,1-4H3/b12-5+/t13-,17-,18+,20-/m1/s1
InChIKeyONFCMUHTPSEVNW-HINOFURSSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds

About (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione

(1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione (PubChem CID 23426977) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione.

Molecular Properties

Compound Name(1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
PubChem CID23426977
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
SMILESCC1=C2CC[C@@]3(C)C/C=C(\C)CC(=O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23
InChIInChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h5,13,17-18H,6-11H2,1-4H3/b12-5+/t13-,17-,18+,20-/m1/s1
InChIKeyONFCMUHTPSEVNW-HINOFURSSA-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 (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione?
The IUPAC name of (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione (CID 23426977) is (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione.
What is the SMILES notation for (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione?
The canonical SMILES for (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione is CC1=C2CC[C@@]3(C)C/C=C(\C)CC(=O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23.
What is the InChIKey of (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione?
The InChIKey is ONFCMUHTPSEVNW-HINOFURSSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h5,13,17-18H,6-11H2,1-4H3/b12-5+/t13-,17-,18+,20-/m1/s1.
What are the key properties of (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione?
(1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-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 (1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione is sourced from PubChem (CID 23426977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).