(1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one

C10H12O3 — CID 102381990

IUPAC(1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one
SMILESO=C1C[C@@H]2CO[C@H]3OCC4C[C@@H]1C423
InChIInChI=1S/C10H12O3/c11-8-2-6-4-13-9-10(6)5(3-12-9)1-7(8)10/h5-7,9H,1-4H2/t5?,6-,7+,9-,10?/m1/s1
InChIKeyHWSWAFYCOOAUAV-SPVMFIPESA-N
MW180.20 g/mol
LogP0.58
Rot. Bonds

About (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one

(1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one (PubChem CID 102381990) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one.

Molecular Properties

Compound Name(1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one
PubChem CID102381990
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one
SMILESO=C1C[C@@H]2CO[C@H]3OCC4C[C@@H]1C423
InChIInChI=1S/C10H12O3/c11-8-2-6-4-13-9-10(6)5(3-12-9)1-7(8)10/h5-7,9H,1-4H2/t5?,6-,7+,9-,10?/m1/s1
InChIKeyHWSWAFYCOOAUAV-SPVMFIPESA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one with MolForge

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Related Compounds

(2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one
CID 102381993

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
The IUPAC name of (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one (CID 102381990) is (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one.
What is the SMILES notation for (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
The canonical SMILES for (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one is O=C1C[C@@H]2CO[C@H]3OCC4C[C@@H]1C423.
What is the InChIKey of (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
The InChIKey is HWSWAFYCOOAUAV-SPVMFIPESA-N. The full InChI is InChI=1S/C10H12O3/c11-8-2-6-4-13-9-10(6)5(3-12-9)1-7(8)10/h5-7,9H,1-4H2/t5?,6-,7+,9-,10?/m1/s1.
What are the key properties of (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
(1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one has a molecular weight of 180.20 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one is sourced from PubChem (CID 102381990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).