methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

C23H38O5 — CID 70531867

IUPACmethyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
SMILESCOC(=O)CCCCC1C[C@@H]2[C@@H](/C=C/[C@H](O)C(C)C3CCCC3)[C@H](O)C[C@H]2O1
InChIInChI=1S/C23H38O5/c1-15(16-7-3-4-8-16)20(24)12-11-18-19-13-17(28-22(19)14-21(18)25)9-5-6-10-23(26)27-2/h11-12,15-22,24-25H,3-10,13-14H2,1-2H3/b12-11+/t15?,17?,18-,19-,20+,21-,22-/m1/s1
InChIKeyRKBDUQFRNVYKGS-SGKBNTFNSA-N
MW394.55 g/mol
LogP3.62
Rot. Bonds9

About methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (PubChem CID 70531867) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
PubChem CID70531867
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Namemethyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
SMILESCOC(=O)CCCCC1C[C@@H]2[C@@H](/C=C/[C@H](O)C(C)C3CCCC3)[C@H](O)C[C@H]2O1
InChIInChI=1S/C23H38O5/c1-15(16-7-3-4-8-16)20(24)12-11-18-19-13-17(28-22(19)14-21(18)25)9-5-6-10-23(26)27-2/h11-12,15-22,24-25H,3-10,13-14H2,1-2H3/b12-11+/t15?,17?,18-,19-,20+,21-,22-/m1/s1
InChIKeyRKBDUQFRNVYKGS-SGKBNTFNSA-N
XLogP3.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (CID 70531867) is methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is COC(=O)CCCCC1C[C@@H]2[C@@H](/C=C/[C@H](O)C(C)C3CCCC3)[C@H](O)C[C@H]2O1.
What is the InChIKey of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The InChIKey is RKBDUQFRNVYKGS-SGKBNTFNSA-N. The full InChI is InChI=1S/C23H38O5/c1-15(16-7-3-4-8-16)20(24)12-11-18-19-13-17(28-22(19)14-21(18)25)9-5-6-10-23(26)27-2/h11-12,15-22,24-25H,3-10,13-14H2,1-2H3/b12-11+/t15?,17?,18-,19-,20+,21-,22-/m1/s1.
What are the key properties of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate has a molecular weight of 394.55 g/mol, XLogP of 3.62, 9 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)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is sourced from PubChem (CID 70531867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).