(1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione

C9H10O4 — CID 25093120

IUPAC(1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione
SMILESC[C@@]12O[C@@]3(C)CC(=O)[C@@H]1O[C@@H]2C3=O
InChIInChI=1S/C9H10O4/c1-8-3-4(10)6-9(2,13-8)7(12-6)5(8)11/h6-7H,3H2,1-2H3/t6-,7+,8-,9+/m0/s1
InChIKeyJXKXKYMAVNWECK-UYXSQOIJSA-N
MW182.17 g/mol
LogP-0.16
Rot. Bonds

About (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione

(1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione (PubChem CID 25093120) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione.

Molecular Properties

Compound Name(1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione
PubChem CID25093120
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione
SMILESC[C@@]12O[C@@]3(C)CC(=O)[C@@H]1O[C@@H]2C3=O
InChIInChI=1S/C9H10O4/c1-8-3-4(10)6-9(2,13-8)7(12-6)5(8)11/h6-7H,3H2,1-2H3/t6-,7+,8-,9+/m0/s1
InChIKeyJXKXKYMAVNWECK-UYXSQOIJSA-N
XLogP-0.16
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 ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione?
The IUPAC name of (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione (CID 25093120) is (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione.
What is the SMILES notation for (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione?
The canonical SMILES for (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione is C[C@@]12O[C@@]3(C)CC(=O)[C@@H]1O[C@@H]2C3=O.
What is the InChIKey of (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione?
The InChIKey is JXKXKYMAVNWECK-UYXSQOIJSA-N. The full InChI is InChI=1S/C9H10O4/c1-8-3-4(10)6-9(2,13-8)7(12-6)5(8)11/h6-7H,3H2,1-2H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione?
(1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione has a molecular weight of 182.17 g/mol, XLogP of -0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione is sourced from PubChem (CID 25093120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).