(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one

C12H18O2 — CID 122450983

IUPAC(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
SMILESCC1(C)C[C@@H]2CC[C@H]3CC(=O)OC32C1
InChIInChI=1S/C12H18O2/c1-11(2)6-9-4-3-8-5-10(13)14-12(8,9)7-11/h8-9H,3-7H2,1-2H3/t8-,9-,12?/m0/s1
InChIKeyXMRUQZSXQCKIJI-VTGJNACWSA-N
MW194.27 g/mol
LogP2.52
Rot. Bonds

About (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one

(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one (PubChem CID 122450983) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one.

Molecular Properties

Compound Name(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
PubChem CID122450983
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
SMILESCC1(C)C[C@@H]2CC[C@H]3CC(=O)OC32C1
InChIInChI=1S/C12H18O2/c1-11(2)6-9-4-3-8-5-10(13)14-12(8,9)7-11/h8-9H,3-7H2,1-2H3/t8-,9-,12?/m0/s1
InChIKeyXMRUQZSXQCKIJI-VTGJNACWSA-N
XLogP2.52
TPSA26.30 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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
The IUPAC name of (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one (CID 122450983) is (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one.
What is the SMILES notation for (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
The canonical SMILES for (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one is CC1(C)C[C@@H]2CC[C@H]3CC(=O)OC32C1.
What is the InChIKey of (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
The InChIKey is XMRUQZSXQCKIJI-VTGJNACWSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)6-9-4-3-8-5-10(13)14-12(8,9)7-11/h8-9H,3-7H2,1-2H3/t8-,9-,12?/m0/s1.
What are the key properties of (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one?
(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one is sourced from PubChem (CID 122450983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).