(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

C21H35BrO4 — CID 130470948

IUPAC(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
SMILESCCCCC[C@H](C)/C=C/[C@@H]1[C@H]2C[C@@H]([C@@H](Br)CCCC(=O)O)O[C@H]2C[C@H]1O
InChIInChI=1S/C21H35BrO4/c1-3-4-5-7-14(2)10-11-15-16-12-20(26-19(16)13-18(15)23)17(22)8-6-9-21(24)25/h10-11,14-20,23H,3-9,12-13H2,1-2H3,(H,24,25)/b11-10+/t14-,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyCZRFFRDULYDDDW-DSYOVVJXSA-N
MW431.41 g/mol
LogP4.93
Rot. Bonds11

About (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

(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 (PubChem CID 130470948) has the molecular formula C21H35BrO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130470948
Molecular FormulaC21H35BrO4
Molecular Weight431.41 g/mol
Exact Mass430.17
IUPAC Name(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
SMILESCCCCC[C@H](C)/C=C/[C@@H]1[C@H]2C[C@@H]([C@@H](Br)CCCC(=O)O)O[C@H]2C[C@H]1O
InChIInChI=1S/C21H35BrO4/c1-3-4-5-7-14(2)10-11-15-16-12-20(26-19(16)13-18(15)23)17(22)8-6-9-21(24)25/h10-11,14-20,23H,3-9,12-13H2,1-2H3,(H,24,25)/b11-10+/t14-,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyCZRFFRDULYDDDW-DSYOVVJXSA-N
XLogP4.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(5R)-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-hydroxypentanoic acid
CID 101126613
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
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622794
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
5-[(3aR,4R,5R,6aR)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 54277271
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
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 57117997
5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57035511
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@H](C)/C=C/[C@@H]1[C@H]2C[C@@H]([C@@H](Br)CCCC(=O)O)O[C@H]2C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is CZRFFRDULYDDDW-DSYOVVJXSA-N. The full InChI is InChI=1S/C21H35BrO4/c1-3-4-5-7-14(2)10-11-15-16-12-20(26-19(16)13-18(15)23)17(22)8-6-9-21(24)25/h10-11,14-20,23H,3-9,12-13H2,1-2H3,(H,24,25)/b11-10+/t14-,15+,16+,17-,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.41 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130470948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).