(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one

C10H14O2 — CID 10920879

IUPAC(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
SMILESCC12OC1C(=O)[C@@H]1C[C@H]2C1(C)C
InChIInChI=1S/C10H14O2/c1-9(2)5-4-6(9)10(3)8(12-10)7(5)11/h5-6,8H,4H2,1-3H3/t5-,6-,8?,10?/m0/s1
InChIKeyFAZVMCOEZIXWMK-KCGXGXEVSA-N
MW166.22 g/mol
LogP1.39
Rot. Bonds

About (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one

(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one (PubChem CID 10920879) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one.

Molecular Properties

Compound Name(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
PubChem CID10920879
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
SMILESCC12OC1C(=O)[C@@H]1C[C@H]2C1(C)C
InChIInChI=1S/C10H14O2/c1-9(2)5-4-6(9)10(3)8(12-10)7(5)11/h5-6,8H,4H2,1-3H3/t5-,6-,8?,10?/m0/s1
InChIKeyFAZVMCOEZIXWMK-KCGXGXEVSA-N
XLogP1.39
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 170988893
(2R)-2,10,10-trimethyltricyclo[7.1.1.02,7]undecan-8-one
CID 167311426
(2R,6R)-2,9,9-trimethyl-3-trimethylsilyl-4,5-diazatricyclo[6.1.1.02,6]dec-3-en-7-one
CID 132916206
(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one
CID 130832297
(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione
CID 125484893
(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 5483707
(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142037273
(1S,2R,3R,5R,7S,8R)-3-methyl-4,11-dioxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 23255402
(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
CID 162902476
(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 51346405
4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 11789227
(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
CID 130898720

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The IUPAC name of (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one (CID 10920879) is (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one.
What is the SMILES notation for (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The canonical SMILES for (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one is CC12OC1C(=O)[C@@H]1C[C@H]2C1(C)C.
What is the InChIKey of (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The InChIKey is FAZVMCOEZIXWMK-KCGXGXEVSA-N. The full InChI is InChI=1S/C10H14O2/c1-9(2)5-4-6(9)10(3)8(12-10)7(5)11/h5-6,8H,4H2,1-3H3/t5-,6-,8?,10?/m0/s1.
What are the key properties of (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
(1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one is sourced from PubChem (CID 10920879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).