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

C10H12O4 — CID 9497647

IUPAC(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@]12CC[C@H](O1)[C@H]1C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C10H12O4/c1-9-4-3-5(14-9)6-7(11)13-8(12)10(6,9)2/h5-6H,3-4H2,1-2H3/t5-,6-,9+,10+/m0/s1
InChIKeyHNZNBJLSILNYST-DWAQLAQLSA-N
MW196.20 g/mol
LogP0.64
Rot. Bonds

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

(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 9497647) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID9497647
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@]12CC[C@H](O1)[C@H]1C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C10H12O4/c1-9-4-3-5(14-9)6-7(11)13-8(12)10(6,9)2/h5-6H,3-4H2,1-2H3/t5-,6-,9+,10+/m0/s1
InChIKeyHNZNBJLSILNYST-DWAQLAQLSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,6R,7R)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 99945947
(1S,2R,6S,7R)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10821706
(1R,2S,6R,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 7096080
[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
CID 10491135
1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 164670622
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
7-methyl-2,9-dioxaspiro[3.6]decane-1,3,8,10-tetrone
CID 91031833
(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98525273
(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813770
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 9497647) is (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@]12CC[C@H](O1)[C@H]1C(=O)OC(=O)[C@@]12C.
What is the InChIKey of (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HNZNBJLSILNYST-DWAQLAQLSA-N. The full InChI is InChI=1S/C10H12O4/c1-9-4-3-5(14-9)6-7(11)13-8(12)10(6,9)2/h5-6H,3-4H2,1-2H3/t5-,6-,9+,10+/m0/s1.
What are the key properties of (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 196.20 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 9497647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).