(5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one

C17H30O2 — CID 58756631

IUPAC(5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)C1CC[C@@]2(CCC(=O)O2)[C@@]1(C)C(C)(C)C
InChIInChI=1S/C17H30O2/c1-14(2,3)12-8-10-17(11-9-13(18)19-17)16(12,7)15(4,5)6/h12H,8-11H2,1-7H3/t12?,16-,17-/m1/s1
InChIKeyKJQHFMDOSZGDKJ-RIJFORKLSA-N
MW266.42 g/mol
LogP4.57
Rot. Bonds

About (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one

(5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one (PubChem CID 58756631) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one
PubChem CID58756631
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)C1CC[C@@]2(CCC(=O)O2)[C@@]1(C)C(C)(C)C
InChIInChI=1S/C17H30O2/c1-14(2,3)12-8-10-17(11-9-13(18)19-17)16(12,7)15(4,5)6/h12H,8-11H2,1-7H3/t12?,16-,17-/m1/s1
InChIKeyKJQHFMDOSZGDKJ-RIJFORKLSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(10S,13S,17R)-9,10,13-trimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143291110
5-(2-hydroxy-2-methylpropyl)-5-methyloxolan-2-one
CID 174285026
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
5-(cyclobutylmethyl)-5-methyloxolan-2-one
CID 103439680
(3S)-3-tert-butyl-2,2-dimethylcyclopentan-1-one
CID 70539958
(9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one
CID 143419709
(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91596773
(7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 70863463
5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one
CID 155359006
5-iodo-5-methyloxolan-2-one
CID 129281770

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one (CID 58756631) is (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one is CC(C)(C)C1CC[C@@]2(CCC(=O)O2)[C@@]1(C)C(C)(C)C.
What is the InChIKey of (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is KJQHFMDOSZGDKJ-RIJFORKLSA-N. The full InChI is InChI=1S/C17H30O2/c1-14(2,3)12-8-10-17(11-9-13(18)19-17)16(12,7)15(4,5)6/h12H,8-11H2,1-7H3/t12?,16-,17-/m1/s1.
What are the key properties of (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one?
(5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 266.42 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 58756631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).