methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate

C11H14O6 — CID 11096774

IUPACmethyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12[C@H](C=O)[C@H]1C(O)C[C@H]2OC(C)=O
InChIInChI=1S/C11H14O6/c1-5(13)17-8-3-7(14)9-6(4-12)11(8,9)10(15)16-2/h4,6-9,14H,3H2,1-2H3/t6-,7?,8-,9+,11+/m1/s1
InChIKeyPCSZIDGOHZKPOJ-CKMQKMTRSA-N
MW242.23 g/mol
LogP-0.71
Rot. Bonds3

About methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate

methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11096774) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11096774
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12[C@H](C=O)[C@H]1C(O)C[C@H]2OC(C)=O
InChIInChI=1S/C11H14O6/c1-5(13)17-8-3-7(14)9-6(4-12)11(8,9)10(15)16-2/h4,6-9,14H,3H2,1-2H3/t6-,7?,8-,9+,11+/m1/s1
InChIKeyPCSZIDGOHZKPOJ-CKMQKMTRSA-N
XLogP-0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

methyl 6-acetyloxybicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 539335
methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 23228581
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate
CID 134872426
methyl prismane-1-carboxylate
CID 102022545
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
[(3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10041055
methyl 4-(2-oxoethyl)cubane-1-carboxylate
CID 22678870
methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
CID 177456125
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
CID 163191324

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate (CID 11096774) is methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@]12[C@H](C=O)[C@H]1C(O)C[C@H]2OC(C)=O.
What is the InChIKey of methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is PCSZIDGOHZKPOJ-CKMQKMTRSA-N. The full InChI is InChI=1S/C11H14O6/c1-5(13)17-8-3-7(14)9-6(4-12)11(8,9)10(15)16-2/h4,6-9,14H,3H2,1-2H3/t6-,7?,8-,9+,11+/m1/s1.
What are the key properties of methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate?
methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11096774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).