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

C20H28O3 — CID 101372774

IUPAC(1S,3R,7Z,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+/m0/s1
InChIKeyONFCMUHTPSEVNW-AKTKSWEFSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds

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

(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione (PubChem CID 101372774) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3R,7Z,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(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
PubChem CID101372774
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3R,7Z,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+/m0/s1
InChIKeyONFCMUHTPSEVNW-AKTKSWEFSA-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,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tussilagonone
CID 13919188
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
CID 13919187
(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one
CID 131751597
(4aS,8aR,9aR)-3,5,8a-trimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 71681246
Clavirolide B
CID 23426977
Clavirolide C
CID 23426978
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
Plectrornatin A
CID 637442
Laevinone A
CID 5326391
Cespitularin K
CID 16083137
Cespitularin O
CID 16083141

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7Z,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 (1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione (CID 101372774) is (1S,3R,7Z,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 (1S,3R,7Z,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 (1S,3R,7Z,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 (1S,3R,7Z,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-AKTKSWEFSA-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+/m0/s1.
What are the key properties of (1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione?
(1S,3R,7Z,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 (1S,3R,7Z,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 101372774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).