(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone

C10H8O6 — CID 98108671

IUPAC(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
SMILESO=C1C[C@@H]2[C@@H](C(=O)O1)[C@@H]1C[C@@H]2C(=O)OC1=O
InChIInChI=1S/C10H8O6/c11-6-2-3-4-1-5(7(3)10(14)15-6)9(13)16-8(4)12/h3-5,7H,1-2H2/t3-,4-,5-,7+/m0/s1
InChIKeyQVEIRZNRYOJFCL-DRMQKGJZSA-N
MW224.17 g/mol
LogP-0.59
Rot. Bonds

About (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone

(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone (PubChem CID 98108671) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
PubChem CID98108671
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
SMILESO=C1C[C@@H]2[C@@H](C(=O)O1)[C@@H]1C[C@@H]2C(=O)OC1=O
InChIInChI=1S/C10H8O6/c11-6-2-3-4-1-5(7(3)10(14)15-6)9(13)16-8(4)12/h3-5,7H,1-2H2/t3-,4-,5-,7+/m0/s1
InChIKeyQVEIRZNRYOJFCL-DRMQKGJZSA-N
XLogP-0.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone with MolForge

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Related Compounds

(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione
CID 159783590
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone
CID 130312731
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162110111
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
CID 146186634
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 159811545
10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione
CID 129069878
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;3-methyl-3-(3-methyl-2,5-dioxooxolan-3-yl)oxolane-2,5-dione;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157206338

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone?
The IUPAC name of (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone (CID 98108671) is (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone.
What is the SMILES notation for (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone?
The canonical SMILES for (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone is O=C1C[C@@H]2[C@@H](C(=O)O1)[C@@H]1C[C@@H]2C(=O)OC1=O.
What is the InChIKey of (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone?
The InChIKey is QVEIRZNRYOJFCL-DRMQKGJZSA-N. The full InChI is InChI=1S/C10H8O6/c11-6-2-3-4-1-5(7(3)10(14)15-6)9(13)16-8(4)12/h3-5,7H,1-2H2/t3-,4-,5-,7+/m0/s1.
What are the key properties of (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone?
(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone has a molecular weight of 224.17 g/mol, XLogP of -0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone is sourced from PubChem (CID 98108671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).