(1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

C17H26O5 — CID 134950541

IUPAC(1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESCOC1CC[C@@H]2C(=O)O[C@H]3[C@@H]2C(C(=O)C1C)C(OC)C3(C)C
InChIInChI=1S/C17H26O5/c1-8-10(20-4)7-6-9-11-12(13(8)18)14(21-5)17(2,3)15(11)22-16(9)19/h8-12,14-15H,6-7H2,1-5H3/t8?,9-,10?,11-,12?,14?,15-/m0/s1
InChIKeySCXZOYOUXQJHKM-JJGGFBIESA-N
MW310.39 g/mol
LogP1.83
Rot. Bonds2

About (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

(1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (PubChem CID 134950541) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.

Molecular Properties

Compound Name(1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
PubChem CID134950541
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESCOC1CC[C@@H]2C(=O)O[C@H]3[C@@H]2C(C(=O)C1C)C(OC)C3(C)C
InChIInChI=1S/C17H26O5/c1-8-10(20-4)7-6-9-11-12(13(8)18)14(21-5)17(2,3)15(11)22-16(9)19/h8-12,14-15H,6-7H2,1-5H3/t8?,9-,10?,11-,12?,14?,15-/m0/s1
InChIKeySCXZOYOUXQJHKM-JJGGFBIESA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2AS,4AS,6R,9AS,9BR)-3,3,6-Trimethyldecahydro-2-oxacycloocta[CD]pentalene-1,5-dione
CID 10911945
dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
CID 11035972
methyl (1S,3R,3aR,6aS)-5-acetyl-1,5-diacetyloxy-3,6,6-trimethyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 13874298
methyl (1S,3R,3aR,6aS)-5-acetyl-1-acetyloxy-3,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 13874301
(3R,6R)-3,6,8-triethyl-2-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134961743
(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 134971433
ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984491
(4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione
CID 146168441
(1R,4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione
CID 166441726
(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 166441729
Methyl 5-methoxy-1-oxohexahydro-1H-cyclopenta[c]furan-4-carboxylate
CID 567404
(1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 102328528

Frequently Asked Questions

What is the IUPAC name of (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The IUPAC name of (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (CID 134950541) is (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.
What is the SMILES notation for (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The canonical SMILES for (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is COC1CC[C@@H]2C(=O)O[C@H]3[C@@H]2C(C(=O)C1C)C(OC)C3(C)C.
What is the InChIKey of (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The InChIKey is SCXZOYOUXQJHKM-JJGGFBIESA-N. The full InChI is InChI=1S/C17H26O5/c1-8-10(20-4)7-6-9-11-12(13(8)18)14(21-5)17(2,3)15(11)22-16(9)19/h8-12,14-15H,6-7H2,1-5H3/t8?,9-,10?,11-,12?,14?,15-/m0/s1.
What are the key properties of (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
(1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione has a molecular weight of 310.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is sourced from PubChem (CID 134950541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).