(1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one

C8H10O3 — CID 155921377

IUPAC(1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one
SMILESO=C1OC[C@@H]2[C@H]3COC[C@H]3[C@H]12
InChIInChI=1S/C8H10O3/c9-8-7-5-2-10-1-4(5)6(7)3-11-8/h4-7H,1-3H2/t4-,5+,6+,7-/m0/s1
InChIKeyDKCCLFDSMOHSDW-WNJXEPBRSA-N
MW154.16 g/mol
LogP0.05
Rot. Bonds

About (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one

(1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one (PubChem CID 155921377) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one
PubChem CID155921377
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one
SMILESO=C1OC[C@@H]2[C@H]3COC[C@H]3[C@H]12
InChIInChI=1S/C8H10O3/c9-8-7-5-2-10-1-4(5)6(7)3-11-8/h4-7H,1-3H2/t4-,5+,6+,7-/m0/s1
InChIKeyDKCCLFDSMOHSDW-WNJXEPBRSA-N
XLogP0.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4-Cyclobutanetetracarboxylic dianhydride
CID 107280
5-Methyl-2(5H)-furanone dimer
CID 145707049
4,6-Dimethoxyhexahydrocyclobuta[1,2-c:3,4-c']difuran-1,3-dione
CID 91732284
(5,8,10-Trioxo-4,9-dioxatricyclo[5.3.0.02,6]decan-3-ylidene)oxidanium
CID 59927400
4-(5-Oxooxolan-3-yl)oxolan-2-one
CID 89449763
4,9-Dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane
CID 91091247
4,9-Dioxatricyclo[5.3.0.02,6]decan-3-one
CID 123897879
1,6-Dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
CID 129088840
1,2,6,7-Tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
CID 130312695
4,9-Dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
CID 130455593
4,9-Dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;yttrium
CID 162249156
10-Methoxy-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
CID 164102198

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one?
The IUPAC name of (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one (CID 155921377) is (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one?
The canonical SMILES for (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one is O=C1OC[C@@H]2[C@H]3COC[C@H]3[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one?
The InChIKey is DKCCLFDSMOHSDW-WNJXEPBRSA-N. The full InChI is InChI=1S/C8H10O3/c9-8-7-5-2-10-1-4(5)6(7)3-11-8/h4-7H,1-3H2/t4-,5+,6+,7-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one?
(1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one has a molecular weight of 154.16 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4,9-dioxatricyclo[5.3.0.02,6]decan-3-one is sourced from PubChem (CID 155921377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).