(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid

C12H18O6 — CID 69011302

IUPAC(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
SMILESCO[C@H]1[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]2C(C(=O)O)[C@H]12
InChIInChI=1S/C12H18O6/c1-12(2)16-4-5-8(18-12)10(15-3)6-7(11(13)14)9(6)17-5/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6+,7?,8-,9+,10-/m1/s1
InChIKeyCWIPAIOQMXGSNK-GKSUPCNSSA-N
MW258.27 g/mol
LogP0.25
Rot. Bonds2

About (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid

(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid (PubChem CID 69011302) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
PubChem CID69011302
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
SMILESCO[C@H]1[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]2C(C(=O)O)[C@H]12
InChIInChI=1S/C12H18O6/c1-12(2)16-4-5-8(18-12)10(15-3)6-7(11(13)14)9(6)17-5/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6+,7?,8-,9+,10-/m1/s1
InChIKeyCWIPAIOQMXGSNK-GKSUPCNSSA-N
XLogP0.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The IUPAC name of (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid (CID 69011302) is (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid.
What is the SMILES notation for (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The canonical SMILES for (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid is CO[C@H]1[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]2C(C(=O)O)[C@H]12.
What is the InChIKey of (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The InChIKey is CWIPAIOQMXGSNK-GKSUPCNSSA-N. The full InChI is InChI=1S/C12H18O6/c1-12(2)16-4-5-8(18-12)10(15-3)6-7(11(13)14)9(6)17-5/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6+,7?,8-,9+,10-/m1/s1.
What are the key properties of (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid is sourced from PubChem (CID 69011302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).