10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione

C12H12O6 — CID 129069878

IUPAC10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione
SMILESO=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(O)C31
InChIInChI=1S/C12H12O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16/h3-5,7-9,11,15H,1-2H2
InChIKeyRMZAPLRKQQQYSX-UHFFFAOYSA-N
MW252.22 g/mol
LogP-0.55
Rot. Bonds

About 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione

10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione (PubChem CID 129069878) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione.

Molecular Properties

Compound Name10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione
PubChem CID129069878
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione
SMILESO=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(O)C31
InChIInChI=1S/C12H12O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16/h3-5,7-9,11,15H,1-2H2
InChIKeyRMZAPLRKQQQYSX-UHFFFAOYSA-N
XLogP-0.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone
CID 130312731
14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione
CID 163551168
4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
CID 159741638
(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
CID 98108671
5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
CID 146186634
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
18-hydroxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 12794146
5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 130122909
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98064195
5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one
CID 174254663

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione?
The IUPAC name of 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione (CID 129069878) is 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione.
What is the SMILES notation for 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione?
The canonical SMILES for 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione is O=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(O)C31.
What is the InChIKey of 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione?
The InChIKey is RMZAPLRKQQQYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16/h3-5,7-9,11,15H,1-2H2.
What are the key properties of 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione?
10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione has a molecular weight of 252.22 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione is sourced from PubChem (CID 129069878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).