[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate

C12H20O4 — CID 102353469

IUPAC[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H](O)C[C@@]1(C)[C@@]2(C)CO
InChIInChI=1S/C12H20O4/c1-7(14)16-10-4-8-9(15)5-11(10,2)12(8,3)6-13/h8-10,13,15H,4-6H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyPCSNCOVLXOOVTN-ROHXPCBUSA-N
MW228.29 g/mol
LogP0.71
Rot. Bonds2

About [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate

[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 102353469) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID102353469
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H](O)C[C@@]1(C)[C@@]2(C)CO
InChIInChI=1S/C12H20O4/c1-7(14)16-10-4-8-9(15)5-11(10,2)12(8,3)6-13/h8-10,13,15H,4-6H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyPCSNCOVLXOOVTN-ROHXPCBUSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate with MolForge

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Related Compounds

[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 11031609
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036563
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate
CID 163051036
[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate
CID 70007960
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
[7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylpropanoate
CID 162900260
methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate
CID 163064446
[2-[(8S,9R,10R,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172873946

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate (CID 102353469) is [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@@H](O)C[C@@]1(C)[C@@]2(C)CO.
What is the InChIKey of [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is PCSNCOVLXOOVTN-ROHXPCBUSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(14)16-10-4-8-9(15)5-11(10,2)12(8,3)6-13/h8-10,13,15H,4-6H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1.
What are the key properties of [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 102353469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).