methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate

C21H37BrO5 — CID 70530690

IUPACmethyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2CC(C(Br)CCCC(=O)OC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C21H37BrO5/c1-3-4-5-7-14(23)10-11-15-16-12-20(27-19(16)13-18(15)24)17(22)8-6-9-21(25)26-2/h14-20,23-24H,3-13H2,1-2H3/t14-,15+,16+,17?,18+,19+,20?/m0/s1
InChIKeyOTFGPLLWCQDLAD-HKUIKLNSSA-N
MW449.43 g/mol
LogP3.97
Rot. Bonds12

About methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate

methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate (PubChem CID 70530690) has the molecular formula C21H37BrO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
PubChem CID70530690
Molecular FormulaC21H37BrO5
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Namemethyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2CC(C(Br)CCCC(=O)OC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C21H37BrO5/c1-3-4-5-7-14(23)10-11-15-16-12-20(27-19(16)13-18(15)24)17(22)8-6-9-21(25)26-2/h14-20,23-24H,3-13H2,1-2H3/t14-,15+,16+,17?,18+,19+,20?/m0/s1
InChIKeyOTFGPLLWCQDLAD-HKUIKLNSSA-N
XLogP3.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 153483902
5-hydroxypentyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 86737035
2-(dimethylamino)ethyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70593061
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
(5S)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 130470948
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70575163

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
The IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate (CID 70530690) is methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate.
What is the SMILES notation for methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
The canonical SMILES for methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate is CCCCC[C@H](O)CC[C@@H]1[C@H]2CC(C(Br)CCCC(=O)OC)O[C@@H]2C[C@H]1O.
What is the InChIKey of methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
The InChIKey is OTFGPLLWCQDLAD-HKUIKLNSSA-N. The full InChI is InChI=1S/C21H37BrO5/c1-3-4-5-7-14(23)10-11-15-16-12-20(27-19(16)13-18(15)24)17(22)8-6-9-21(25)26-2/h14-20,23-24H,3-13H2,1-2H3/t14-,15+,16+,17?,18+,19+,20?/m0/s1.
What are the key properties of methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate has a molecular weight of 449.43 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate is sourced from PubChem (CID 70530690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).