(1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

C11H12O4 — CID 101432162

IUPAC(1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(C1CC1)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C11H12O4/c12-9(4-1-2-4)7-6-5-3-14-11(15-5)10(13)8(6)7/h4-8,11H,1-3H2/t5-,6+,7+,8+,11-/m1/s1
InChIKeyDGZZXBQSNQJZMI-VUAIOILSSA-N
MW208.21 g/mol
LogP0.15
Rot. Bonds2

About (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

(1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 101432162) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID101432162
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(C1CC1)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C11H12O4/c12-9(4-1-2-4)7-6-5-3-14-11(15-5)10(13)8(6)7/h4-8,11H,1-3H2/t5-,6+,7+,8+,11-/m1/s1
InChIKeyDGZZXBQSNQJZMI-VUAIOILSSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 101432162) is (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is O=C(C1CC1)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@@H](O3)[C@@H]12.
What is the InChIKey of (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is DGZZXBQSNQJZMI-VUAIOILSSA-N. The full InChI is InChI=1S/C11H12O4/c12-9(4-1-2-4)7-6-5-3-14-11(15-5)10(13)8(6)7/h4-8,11H,1-3H2/t5-,6+,7+,8+,11-/m1/s1.
What are the key properties of (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
(1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 208.21 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 101432162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).