3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid

C15H26O5 — CID 57281616

IUPAC3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C(C)(C)C(=O)O)[C@]1(CO)C[C@@H]2C[C@H](C)[C@@]1(CO)O2
InChIInChI=1S/C15H26O5/c1-9-5-11-6-14(7-16,15(9,8-17)20-11)10(2)13(3,4)12(18)19/h9-11,16-17H,5-8H2,1-4H3,(H,18,19)/t9-,10?,11-,14+,15+/m0/s1
InChIKeyRDVGHHSIFSQMNZ-GJGDVDLFSA-N
MW286.37 g/mol
LogP1.27
Rot. Bonds5

About 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid

3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 57281616) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid
PubChem CID57281616
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C(C)(C)C(=O)O)[C@]1(CO)C[C@@H]2C[C@H](C)[C@@]1(CO)O2
InChIInChI=1S/C15H26O5/c1-9-5-11-6-14(7-16,15(9,8-17)20-11)10(2)13(3,4)12(18)19/h9-11,16-17H,5-8H2,1-4H3,(H,18,19)/t9-,10?,11-,14+,15+/m0/s1
InChIKeyRDVGHHSIFSQMNZ-GJGDVDLFSA-N
XLogP1.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11015858
Junceellolide L
CID 11541163
Briarellin Q
CID 44566421
Briarellin M
CID 44584529
Briarellin N
CID 44584530
Briarellin O
CID 44584531
Briarellin P
CID 44584532
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 10993283
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 11101958
CID 11112959
CID 11112959
Pathylactone A
CID 11357249
[(1S,2S,3R,4R,7R,8R,11S,14R,15S,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 16099434

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid (CID 57281616) is 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid is CC(C(C)(C)C(=O)O)[C@]1(CO)C[C@@H]2C[C@H](C)[C@@]1(CO)O2.
What is the InChIKey of 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid?
The InChIKey is RDVGHHSIFSQMNZ-GJGDVDLFSA-N. The full InChI is InChI=1S/C15H26O5/c1-9-5-11-6-14(7-16,15(9,8-17)20-11)10(2)13(3,4)12(18)19/h9-11,16-17H,5-8H2,1-4H3,(H,18,19)/t9-,10?,11-,14+,15+/m0/s1.
What are the key properties of 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid?
3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 57281616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).