(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one

C12H18O5 — CID 10900797

IUPAC(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCO[C@@]12CC(=O)C[C@@](C)(O1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O5/c1-10(2)15-8-9(16-10)12(14-4)6-7(13)5-11(8,3)17-12/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-/m0/s1
InChIKeyADTXUHJQDBGVOV-SPFNVWMYSA-N
MW242.27 g/mol
LogP1.00
Rot. Bonds1

About (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one

(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 10900797) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID10900797
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCO[C@@]12CC(=O)C[C@@](C)(O1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O5/c1-10(2)15-8-9(16-10)12(14-4)6-7(13)5-11(8,3)17-12/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-/m0/s1
InChIKeyADTXUHJQDBGVOV-SPFNVWMYSA-N
XLogP1.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 13831275
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
CID 53360796
(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
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(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one
CID 134940605
3-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]cyclopentan-1-one
CID 162409399
(1S,2R,6S,7R,8S)-1,4,4,7,8-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 177526935
1,4,4,7-Tetramethyl-3,5,11-trioxa-tricyclo[5.3.1.02,6]undecan-9-one
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CID 138659197
4,4-Dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
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(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
CID 10955727
(1R,2R,6R,7S,10R)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
CID 10977611
(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 11053768

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one (CID 10900797) is (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one is CO[C@@]12CC(=O)C[C@@](C)(O1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is ADTXUHJQDBGVOV-SPFNVWMYSA-N. The full InChI is InChI=1S/C12H18O5/c1-10(2)15-8-9(16-10)12(14-4)6-7(13)5-11(8,3)17-12/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-/m0/s1.
What are the key properties of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one has a molecular weight of 242.27 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 10900797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).