(1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one

C12H18O2 — CID 10375381

IUPAC(1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C[C@@H]1O[C@@H]1C2=O
InChIInChI=1S/C12H18O2/c1-11(2)7-4-5-12(11,3)6-8-10(14-8)9(7)13/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-,12+/m0/s1
InChIKeyGITDNEIKUMPRKK-PRLGWJNPSA-N
MW194.27 g/mol
LogP2.17
Rot. Bonds

About (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one

(1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one (PubChem CID 10375381) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one.

Molecular Properties

Compound Name(1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one
PubChem CID10375381
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C[C@@H]1O[C@@H]1C2=O
InChIInChI=1S/C12H18O2/c1-11(2)7-4-5-12(11,3)6-8-10(14-8)9(7)13/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-,12+/m0/s1
InChIKeyGITDNEIKUMPRKK-PRLGWJNPSA-N
XLogP2.17
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one with MolForge

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Related Compounds

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CID 130754418
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CID 130754394
(1S,2R,4S)-3,3,4-trimethylbicyclo[2.2.1]heptan-2-ol
CID 129408816
(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 134987418
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
CID 162912447
(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one
CID 101412136
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469
azane;1,2,2,3-tetramethylbicyclo[2.2.1]heptane
CID 69287964
7-oxabicyclo[4.1.0]heptane-2,3-dione
CID 19417833
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one?
The IUPAC name of (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one (CID 10375381) is (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one.
What is the SMILES notation for (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one?
The canonical SMILES for (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one is CC1(C)[C@H]2CC[C@]1(C)C[C@@H]1O[C@@H]1C2=O.
What is the InChIKey of (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one?
The InChIKey is GITDNEIKUMPRKK-PRLGWJNPSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)7-4-5-12(11,3)6-8-10(14-8)9(7)13/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-,12+/m0/s1.
What are the key properties of (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one?
(1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one is sourced from PubChem (CID 10375381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).