[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate

C17H22O4 — CID 15507889

IUPAC[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=CC1(C)C
InChIInChI=1S/C17H22O4/c1-9-12-11(8-15(3,4)14(12)21-10(2)18)13(19)16(5,20)17(9)6-7-17/h8,14,20H,6-7H2,1-5H3/t14-,16+/m1/s1
InChIKeyCMQPZGFCPCQMER-ZBFHGGJFSA-N
MW290.36 g/mol
LogP2.31
Rot. Bonds1

About [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate

[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate (PubChem CID 15507889) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
PubChem CID15507889
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=CC1(C)C
InChIInChI=1S/C17H22O4/c1-9-12-11(8-15(3,4)14(12)21-10(2)18)13(19)16(5,20)17(9)6-7-17/h8,14,20H,6-7H2,1-5H3/t14-,16+/m1/s1
InChIKeyCMQPZGFCPCQMER-ZBFHGGJFSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The IUPAC name of [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate (CID 15507889) is [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The canonical SMILES for [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate is CC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=CC1(C)C.
What is the InChIKey of [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The InChIKey is CMQPZGFCPCQMER-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22O4/c1-9-12-11(8-15(3,4)14(12)21-10(2)18)13(19)16(5,20)17(9)6-7-17/h8,14,20H,6-7H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate is sourced from PubChem (CID 15507889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).