(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one

C9H12O2 — CID 15732126

IUPAC(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one
SMILESO=C1CC[C@H]2[C@@H]3OCC[C@@H]3[C@@H]12
InChIInChI=1S/C9H12O2/c10-7-2-1-5-8(7)6-3-4-11-9(5)6/h5-6,8-9H,1-4H2/t5-,6-,8+,9+/m1/s1
InChIKeyKZWFTXIJARWJJB-YGBUUZGLSA-N
MW152.19 g/mol
LogP1.00
Rot. Bonds

About (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one

(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one (PubChem CID 15732126) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one
PubChem CID15732126
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one
SMILESO=C1CC[C@H]2[C@@H]3OCC[C@@H]3[C@@H]12
InChIInChI=1S/C9H12O2/c10-7-2-1-5-8(7)6-3-4-11-9(5)6/h5-6,8-9H,1-4H2/t5-,6-,8+,9+/m1/s1
InChIKeyKZWFTXIJARWJJB-YGBUUZGLSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one?
The IUPAC name of (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one (CID 15732126) is (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one.
What is the SMILES notation for (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one?
The canonical SMILES for (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one is O=C1CC[C@H]2[C@@H]3OCC[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one?
The InChIKey is KZWFTXIJARWJJB-YGBUUZGLSA-N. The full InChI is InChI=1S/C9H12O2/c10-7-2-1-5-8(7)6-3-4-11-9(5)6/h5-6,8-9H,1-4H2/t5-,6-,8+,9+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one?
(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one has a molecular weight of 152.19 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one is sourced from PubChem (CID 15732126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).