(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one

C10H16O2 — CID 59110969

IUPAC(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C)OC2=O
InChIInChI=1S/C10H16O2/c1-8(2)9(3)5-6-10(8,4)12-7(9)11/h5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyDOJIJFMQPBCAEH-UWVGGRQHSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds

About (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 59110969) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID59110969
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C)OC2=O
InChIInChI=1S/C10H16O2/c1-8(2)9(3)5-6-10(8,4)12-7(9)11/h5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyDOJIJFMQPBCAEH-UWVGGRQHSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane
CID 158865817
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 3787128
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
CID 15913578
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 45108301
(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98048244
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 98135831
(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 50904550

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 59110969) is (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@@]2(C)CC[C@]1(C)OC2=O.
What is the InChIKey of (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is DOJIJFMQPBCAEH-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)9(3)5-6-10(8,4)12-7(9)11/h5-6H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 59110969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).