[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate

C11H16O5 — CID 11031609

IUPAC[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
SMILESCC(=O)OC[C@@]12C[C@@H]1[C@H](O)C[C@@H]2OC(C)=O
InChIInChI=1S/C11H16O5/c1-6(12)15-5-11-4-8(11)9(14)3-10(11)16-7(2)13/h8-10,14H,3-5H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyQCRFMJRSHAAINZ-ZNSHCXBVSA-N
MW228.24 g/mol
LogP0.25
Rot. Bonds3

About [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate

[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate (PubChem CID 11031609) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
PubChem CID11031609
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
SMILESCC(=O)OC[C@@]12C[C@@H]1[C@H](O)C[C@@H]2OC(C)=O
InChIInChI=1S/C11H16O5/c1-6(12)15-5-11-4-8(11)9(14)3-10(11)16-7(2)13/h8-10,14H,3-5H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyQCRFMJRSHAAINZ-ZNSHCXBVSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 10667051
[(1R,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
(1-aminocyclopropyl)methyl acetate
CID 150213578
[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
CID 72740722
(17-acetyl-11-acetyloxy-9-hydroxy-10-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl)methyl acetate
CID 537201
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 122229384
(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate
CID 163027144
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 4624157
[(1R,2R,3S,4R,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10318137

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate?
The IUPAC name of [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate (CID 11031609) is [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate.
What is the SMILES notation for [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate?
The canonical SMILES for [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate is CC(=O)OC[C@@]12C[C@@H]1[C@H](O)C[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate?
The InChIKey is QCRFMJRSHAAINZ-ZNSHCXBVSA-N. The full InChI is InChI=1S/C11H16O5/c1-6(12)15-5-11-4-8(11)9(14)3-10(11)16-7(2)13/h8-10,14H,3-5H2,1-2H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate?
[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate has a molecular weight of 228.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate is sourced from PubChem (CID 11031609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).