1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate

C12H22O5 — CID 10879405

IUPAC1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
SMILESCOC(=O)CCC[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-12(2,3)17-11(15)8-9(13)6-5-7-10(14)16-4/h9,13H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyMHXHRDNCJQHMIO-SECBINFHSA-N
MW246.30 g/mol
LogP1.42
Rot. Bonds6

About 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate

1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate (PubChem CID 10879405) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
PubChem CID10879405
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
SMILESCOC(=O)CCC[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-12(2,3)17-11(15)8-9(13)6-5-7-10(14)16-4/h9,13H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyMHXHRDNCJQHMIO-SECBINFHSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-hydroxy-6-methoxyhexanoate
CID 23355644
tert-butyl (5S)-5-hydroxyoctanoate
CID 102278484
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
methyl 5,7-dihydroxyheptanoate
CID 123290947
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
CID 131850574
methyl 5,7-dihydroxynonanoate
CID 143918618
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87471363

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate?
The IUPAC name of 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate (CID 10879405) is 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate.
What is the SMILES notation for 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate?
The canonical SMILES for 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate is COC(=O)CCC[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate?
The InChIKey is MHXHRDNCJQHMIO-SECBINFHSA-N. The full InChI is InChI=1S/C12H22O5/c1-12(2,3)17-11(15)8-9(13)6-5-7-10(14)16-4/h9,13H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate?
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate is sourced from PubChem (CID 10879405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).