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

C14H21FO5 — CID 58193986

IUPACmethyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCCCC(=O)O[C@H]1C[C@@H](O)[C@H]2[C@@H]1[C@]2(F)C(=O)OC
InChIInChI=1S/C14H21FO5/c1-3-4-5-6-10(17)20-9-7-8(16)11-12(9)14(11,15)13(18)19-2/h8-9,11-12,16H,3-7H2,1-2H3/t8-,9+,11+,12-,14+/m1/s1
InChIKeyWTWODGDMKFMLAM-LGYAQJSQSA-N
MW288.32 g/mol
LogP1.37
Rot. Bonds6

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

methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 58193986) has the molecular formula C14H21FO5 and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
PubChem CID58193986
Molecular FormulaC14H21FO5
Molecular Weight288.32 g/mol
Exact Mass288.14
IUPAC Namemethyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCCCC(=O)O[C@H]1C[C@@H](O)[C@H]2[C@@H]1[C@]2(F)C(=O)OC
InChIInChI=1S/C14H21FO5/c1-3-4-5-6-10(17)20-9-7-8(16)11-12(9)14(11,15)13(18)19-2/h8-9,11-12,16H,3-7H2,1-2H3/t8-,9+,11+,12-,14+/m1/s1
InChIKeyWTWODGDMKFMLAM-LGYAQJSQSA-N
XLogP1.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11506604
Methyl(1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11665535
Methyl(1R,2R,4S,5S,6R)-2-{[tert-butyl(dimethyl)silyl]oxy}-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 11681051
ethyl (1R,2R,5S,6R)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 178199945
ethyl (1S,2S,5R,6S)-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 178200167
ethyl (1R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 134895259
ethyl (1S,2S,5S,6S)-6-fluoro-2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 11424020
Methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate
CID 12961493
Methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate
CID 22819799
methyl (1S,2S,4R,5R)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 53466234
Methyl (1S,2S,4R,5R,6S)-2-(acetyloxy)-6-fluoro-4-hydroxybicyclo [3.1.0] hexane-6-carboxylate
CID 53466235

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate (CID 58193986) is methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate is CCCCCC(=O)O[C@H]1C[C@@H](O)[C@H]2[C@@H]1[C@]2(F)C(=O)OC.
What is the InChIKey of methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is WTWODGDMKFMLAM-LGYAQJSQSA-N. The full InChI is InChI=1S/C14H21FO5/c1-3-4-5-6-10(17)20-9-7-8(16)11-12(9)14(11,15)13(18)19-2/h8-9,11-12,16H,3-7H2,1-2H3/t8-,9+,11+,12-,14+/m1/s1.
What are the key properties of methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,5R,6S)-6-fluoro-2-hexanoyloxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 58193986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).