(1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one

C9H12O2 — CID 11332566

IUPAC(1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one
SMILESO=C1O[C@H]2CC[C@H]3CC[C@@H]1[C@H]32
InChIInChI=1S/C9H12O2/c10-9-6-3-1-5-2-4-7(11-9)8(5)6/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyLKDIXPGURWSHNX-NGJRWZKOSA-N
MW152.19 g/mol
LogP1.35
Rot. Bonds

About (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one

(1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one (PubChem CID 11332566) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one.

Molecular Properties

Compound Name(1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one
PubChem CID11332566
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one
SMILESO=C1O[C@H]2CC[C@H]3CC[C@@H]1[C@H]32
InChIInChI=1S/C9H12O2/c10-9-6-3-1-5-2-4-7(11-9)8(5)6/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyLKDIXPGURWSHNX-NGJRWZKOSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one?
The IUPAC name of (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one (CID 11332566) is (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one.
What is the SMILES notation for (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one?
The canonical SMILES for (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one is O=C1O[C@H]2CC[C@H]3CC[C@@H]1[C@H]32.
What is the InChIKey of (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one?
The InChIKey is LKDIXPGURWSHNX-NGJRWZKOSA-N. The full InChI is InChI=1S/C9H12O2/c10-9-6-3-1-5-2-4-7(11-9)8(5)6/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one?
(1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one is sourced from PubChem (CID 11332566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).