2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

C9H10O4 — CID 15807395

IUPAC2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESO=C1OC2OC3OCC4CC1C2C43
InChIInChI=1S/C9H10O4/c10-7-4-1-3-2-11-8-5(3)6(4)9(12-7)13-8/h3-6,8-9H,1-2H2
InChIKeyYHHCTSOHMYWCQQ-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.12
Rot. Bonds

About 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (PubChem CID 15807395) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.

Molecular Properties

Compound Name2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
PubChem CID15807395
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESO=C1OC2OC3OCC4CC1C2C43
InChIInChI=1S/C9H10O4/c10-7-4-1-3-2-11-8-5(3)6(4)9(12-7)13-8/h3-6,8-9H,1-2H2
InChIKeyYHHCTSOHMYWCQQ-UHFFFAOYSA-N
XLogP0.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Hexahydro-1h-1,6-epoxycyclopenta[1,2-c:3,4-c']difuran-3,4-dione
CID 223841
(1R,4R,5S,7R,10S)-8-hydroxy-2,9-dioxatricyclo[5.2.1.04,10]decane-5-carboxylic acid
CID 10488240
ethyl (1S,3aR,6S,6aS)-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149470
(1R,2R,6R,8S,10R,14S)-5,7,9,11-tetraoxatetracyclo[6.6.0.0^{2,6}.0^{10,14}] tetradecan-4-one
CID 139200717
(3aR,3bR,6aS,7aR)-hexahydrodifuro[2,3-b:3',2'-d]furan-2(3H)-one
CID 168304957
(1S,2R,6R,8R)-5,7,9-trioxatricyclo[6.3.0.0^2,6^]undecan-4-one
CID 168304960
(4S,7S,10R)-4,6,6-trimethyl-2,12-dioxatetracyclo[5.5.1.04,13.010,13]tridecane-3,11-dione
CID 176421451
4,10-Dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
CID 138725993
(1R,2S,6S,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
CID 139537851
9-Hydroxy-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
CID 148993007
11-Hydroxy-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9-trione
CID 149081841
9-Methoxy-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
CID 163939837

Frequently Asked Questions

What is the IUPAC name of 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The IUPAC name of 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (CID 15807395) is 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.
What is the SMILES notation for 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The canonical SMILES for 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is O=C1OC2OC3OCC4CC1C2C43.
What is the InChIKey of 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The InChIKey is YHHCTSOHMYWCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-4-1-3-2-11-8-5(3)6(4)9(12-7)13-8/h3-6,8-9H,1-2H2.
What are the key properties of 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one has a molecular weight of 182.17 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is sourced from PubChem (CID 15807395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).