4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one

C7H6O3 — CID 5257478

IUPAC4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one
SMILESO=C1OC2C3OC3C3C1C23
InChIInChI=1S/C7H6O3/c8-7-3-1-2(3)5(10-7)6-4(1)9-6/h1-6H
InChIKeyRMGFOXPNSBDOOF-UHFFFAOYSA-N
MW138.12 g/mol
LogP-0.44
Rot. Bonds

About 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one

4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one (PubChem CID 5257478) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one.

Molecular Properties

Compound Name4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one
PubChem CID5257478
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one
SMILESO=C1OC2C3OC3C3C1C23
InChIInChI=1S/C7H6O3/c8-7-3-1-2(3)5(10-7)6-4(1)9-6/h1-6H
InChIKeyRMGFOXPNSBDOOF-UHFFFAOYSA-N
XLogP-0.44
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-oxapentacyclo[8.4.0.02,4.03,8.05,9]tetradeca-1(14),10,12-trien-7-one
CID 90482464
(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98102783
12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
CID 22463397
methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
4-hydroxy-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787569
(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
CID 23327737
2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-4-one
CID 130374868
(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one
CID 23228754
(1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one
CID 139095256
(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
CID 130360918
(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101255575
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041

Frequently Asked Questions

What is the IUPAC name of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
The IUPAC name of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one (CID 5257478) is 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one.
What is the SMILES notation for 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
The canonical SMILES for 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one is O=C1OC2C3OC3C3C1C23.
What is the InChIKey of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
The InChIKey is RMGFOXPNSBDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-7-3-1-2(3)5(10-7)6-4(1)9-6/h1-6H.
What are the key properties of 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one?
4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one has a molecular weight of 138.12 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxatetracyclo[4.3.0.02,9.03,5]nonan-8-one is sourced from PubChem (CID 5257478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).