(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one

C10H14O2 — CID 124787312

IUPAC(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one
SMILESO=C1[C@H]2C[C@H]3CO[C@H]1C[C@@H](C3)C2
InChIInChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-12-9(10)4-6/h6-9H,1-5H2/t6-,7-,8+,9-/m0/s1
InChIKeyZSBJLFQMHJJYQT-MAUMQABQSA-N
MW166.22 g/mol
LogP1.39
Rot. Bonds

About (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one

(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one (PubChem CID 124787312) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one.

Molecular Properties

Compound Name(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one
PubChem CID124787312
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one
SMILESO=C1[C@H]2C[C@H]3CO[C@H]1C[C@@H](C3)C2
InChIInChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-12-9(10)4-6/h6-9H,1-5H2/t6-,7-,8+,9-/m0/s1
InChIKeyZSBJLFQMHJJYQT-MAUMQABQSA-N
XLogP1.39
TPSA26.30 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

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Related Compounds

(1S,5S)-adamantane-2,4-dione
CID 98117428
ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 95735382
2-oxobicyclo[3.1.1]heptane-3-carbaldehyde
CID 130025431
(1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one
CID 98044026
(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one
CID 15561422
(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one
CID 98536749
6-methyl-5-oxatricyclo[5.3.1.13,9]dodecan-4-one
CID 15519217
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1R,7S)-4,8-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
CID 122583441
4-(hydroxymethyl)adamantan-2-one
CID 578149
(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
CID 99935696
(1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid
CID 11859729

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one?
The IUPAC name of (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one (CID 124787312) is (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one.
What is the SMILES notation for (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one?
The canonical SMILES for (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one is O=C1[C@H]2C[C@H]3CO[C@H]1C[C@@H](C3)C2.
What is the InChIKey of (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one?
The InChIKey is ZSBJLFQMHJJYQT-MAUMQABQSA-N. The full InChI is InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-12-9(10)4-6/h6-9H,1-5H2/t6-,7-,8+,9-/m0/s1.
What are the key properties of (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one?
(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-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 (1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one is sourced from PubChem (CID 124787312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).