4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one

C15H24O5 — CID 138629180

IUPAC4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one
SMILESCO[C@@H]1OC[C@]23C[C@H]1O[C@H]2CC[C@H](CC(C)C(C)=O)O3
InChIInChI=1S/C15H24O5/c1-9(10(2)16)6-11-4-5-13-15(20-11)7-12(19-13)14(17-3)18-8-15/h9,11-14H,4-8H2,1-3H3/t9?,11-,12-,13+,14-,15-/m1/s1
InChIKeyROAVBASDTHSFMN-UPRNZLQGSA-N
MW284.35 g/mol
LogP1.68
Rot. Bonds4

About 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one

4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one (PubChem CID 138629180) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one
PubChem CID138629180
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one
SMILESCO[C@@H]1OC[C@]23C[C@H]1O[C@H]2CC[C@H](CC(C)C(C)=O)O3
InChIInChI=1S/C15H24O5/c1-9(10(2)16)6-11-4-5-13-15(20-11)7-12(19-13)14(17-3)18-8-15/h9,11-14H,4-8H2,1-3H3/t9?,11-,12-,13+,14-,15-/m1/s1
InChIKeyROAVBASDTHSFMN-UPRNZLQGSA-N
XLogP1.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one?
The IUPAC name of 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one (CID 138629180) is 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one?
The canonical SMILES for 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one is CO[C@@H]1OC[C@]23C[C@H]1O[C@H]2CC[C@H](CC(C)C(C)=O)O3.
What is the InChIKey of 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one?
The InChIKey is ROAVBASDTHSFMN-UPRNZLQGSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(10(2)16)6-11-4-5-13-15(20-11)7-12(19-13)14(17-3)18-8-15/h9,11-14H,4-8H2,1-3H3/t9?,11-,12-,13+,14-,15-/m1/s1.
What are the key properties of 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one?
4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one has a molecular weight of 284.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one is sourced from PubChem (CID 138629180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).