9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C23H30O6 — CID 101157782

IUPAC9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCCC(C)(C)C)[C@@H]2CC(=O)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H30O6/c1-5-9-28-22(27)20-18-15-11-13(24)6-7-14(15)16(12-17(18)25)19(20)21(26)29-10-8-23(2,3)4/h6-7,11,16,18-20,24H,5,8-10,12H2,1-4H3/t16-,18-,19-,20-/m1/s1
InChIKeyYNMRJIMLEOQFSB-VBSBHUPXSA-N
MW402.49 g/mol
LogP3.71
Rot. Bonds6

About 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 101157782) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID101157782
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCCC(C)(C)C)[C@@H]2CC(=O)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H30O6/c1-5-9-28-22(27)20-18-15-11-13(24)6-7-14(15)16(12-17(18)25)19(20)21(26)29-10-8-23(2,3)4/h6-7,11,16,18-20,24H,5,8-10,12H2,1-4H3/t16-,18-,19-,20-/m1/s1
InChIKeyYNMRJIMLEOQFSB-VBSBHUPXSA-N
XLogP3.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 101157782) is 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.
What is the SMILES notation for 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)[C@H]1[C@H](C(=O)OCCC(C)(C)C)[C@@H]2CC(=O)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is YNMRJIMLEOQFSB-VBSBHUPXSA-N. The full InChI is InChI=1S/C23H30O6/c1-5-9-28-22(27)20-18-15-11-13(24)6-7-14(15)16(12-17(18)25)19(20)21(26)29-10-8-23(2,3)4/h6-7,11,16,18-20,24H,5,8-10,12H2,1-4H3/t16-,18-,19-,20-/m1/s1.
What are the key properties of 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-(3,3-dimethylbutyl) 10-O-propyl (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 101157782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).