[(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C23H26O5 — CID 11143437

IUPAC[(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1CCC(=O)[C@@]13CCc1ccccc13)OC2=O
InChIInChI=1S/C23H26O5/c1-20(2)21(3)12-13-23(20,28-18(21)25)19(26)27-17-9-8-16(24)22(17)11-10-14-6-4-5-7-15(14)22/h4-7,17H,8-13H2,1-3H3/t17-,21-,22-,23+/m0/s1
InChIKeyJTMWQAUMWXSRRN-KEIZBESESA-N
MW382.46 g/mol
LogP3.27
Rot. Bonds2

About [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 11143437) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID11143437
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1CCC(=O)[C@@]13CCc1ccccc13)OC2=O
InChIInChI=1S/C23H26O5/c1-20(2)21(3)12-13-23(20,28-18(21)25)19(26)27-17-9-8-16(24)22(17)11-10-14-6-4-5-7-15(14)22/h4-7,17H,8-13H2,1-3H3/t17-,21-,22-,23+/m0/s1
InChIKeyJTMWQAUMWXSRRN-KEIZBESESA-N
XLogP3.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 11143437) is [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1CCC(=O)[C@@]13CCc1ccccc13)OC2=O.
What is the InChIKey of [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is JTMWQAUMWXSRRN-KEIZBESESA-N. The full InChI is InChI=1S/C23H26O5/c1-20(2)21(3)12-13-23(20,28-18(21)25)19(26)27-17-9-8-16(24)22(17)11-10-14-6-4-5-7-15(14)22/h4-7,17H,8-13H2,1-3H3/t17-,21-,22-,23+/m0/s1.
What are the key properties of [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 11143437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).