(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C9H10O4 — CID 97046965

IUPAC(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)OC(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9-/m0/s1
InChIKeyRJXMWQSSXZMNIT-VODXULPGSA-N
MW182.17 g/mol
LogP0.25
Rot. Bonds

About (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 97046965) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID97046965
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)OC(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9-/m0/s1
InChIKeyRJXMWQSSXZMNIT-VODXULPGSA-N
XLogP0.25
TPSA52.60 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 ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3080104
(1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 89115142
(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 11769014
(1S,2R,6S,7R)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10821706
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
(1S,2R,6R,7R)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 99945947
(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 9497647
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86676020
2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 126639747
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
(1R,2S,3S,4S,7S,10R,11S,12R,13S,14R,15S,18R,21R,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911580

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 97046965) is (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@]12C(=O)OC(=O)[C@H]1[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RJXMWQSSXZMNIT-VODXULPGSA-N. The full InChI is InChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9-/m0/s1.
What are the key properties of (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 182.17 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 97046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).