(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one

C9H12O2 — CID 124787625

IUPAC(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OC[C@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C9H12O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyDGTBPTXOXUGLAH-XAMCCFCMSA-N
MW152.19 g/mol
LogP1.21
Rot. Bonds

About (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one

(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 124787625) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID124787625
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OC[C@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C9H12O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyDGTBPTXOXUGLAH-XAMCCFCMSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 98519994
5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 159488642
9-amino-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 146529876
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 98044810
4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
CID 130038372
(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate
CID 129121598
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038
(2S,6R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12006893

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 124787625) is (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one is O=C1OC[C@H]2[C@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is DGTBPTXOXUGLAH-XAMCCFCMSA-N. The full InChI is InChI=1S/C9H12O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one?
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 124787625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).