4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane

C9H14O3 — CID 90685782

IUPAC4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane
SMILESCC.O=C1OC2CC3CC1C2O3
InChIInChI=1S/C7H8O3.C2H6/c8-7-4-1-3-2-5(10-7)6(4)9-3;1-2/h3-6H,1-2H2;1-2H3
InChIKeySEDHSMGUYBYBIO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds

About 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane

4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane (PubChem CID 90685782) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane.

Molecular Properties

Compound Name4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane
PubChem CID90685782
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane
SMILESCC.O=C1OC2CC3CC1C2O3
InChIInChI=1S/C7H8O3.C2H6/c8-7-4-1-3-2-5(10-7)6(4)9-3;1-2/h3-6H,1-2H2;1-2H3
InChIKeySEDHSMGUYBYBIO-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxolan-2-one
CID 159651091
(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 68649367
(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 163581860
(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 11471100
4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 18336320
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxolan-2-one
CID 158834439
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 59539834
(1R,2S,5R,6S)-10-oxatricyclo[4.3.2.12,5]dodecan-11-one
CID 10352283
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione
CID 159935568
2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 147193848
(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 126970387

Frequently Asked Questions

What is the IUPAC name of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane?
The IUPAC name of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane (CID 90685782) is 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane.
What is the SMILES notation for 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane?
The canonical SMILES for 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane is CC.O=C1OC2CC3CC1C2O3.
What is the InChIKey of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane?
The InChIKey is SEDHSMGUYBYBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C2H6/c8-7-4-1-3-2-5(10-7)6(4)9-3;1-2/h3-6H,1-2H2;1-2H3.
What are the key properties of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane?
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane has a molecular weight of 170.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane is sourced from PubChem (CID 90685782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).