methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate

C23H40O5 — CID 146567807

IUPACmethyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(C)(C(C)CCCC(=O)OC)O[C@H]2C[C@H]1O
InChIInChI=1S/C23H40O5/c1-5-6-7-10-17(24)12-13-18-19-15-23(3,28-21(19)14-20(18)25)16(2)9-8-11-22(26)27-4/h12-13,16-21,24-25H,5-11,14-15H2,1-4H3/b13-12+/t16?,17-,18+,19+,20+,21-,23?/m0/s1
InChIKeyYQEMQSSMLFRUAY-CQQKSDDDSA-N
MW396.57 g/mol
LogP4.01
Rot. Bonds11

About methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate

methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate (PubChem CID 146567807) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate
PubChem CID146567807
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(C)(C(C)CCCC(=O)OC)O[C@H]2C[C@H]1O
InChIInChI=1S/C23H40O5/c1-5-6-7-10-17(24)12-13-18-19-15-23(3,28-21(19)14-20(18)25)16(2)9-8-11-22(26)27-4/h12-13,16-21,24-25H,5-11,14-15H2,1-4H3/b13-12+/t16?,17-,18+,19+,20+,21-,23?/m0/s1
InChIKeyYQEMQSSMLFRUAY-CQQKSDDDSA-N
XLogP4.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.01
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,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1-oxo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoate
CID 70526059
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
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
(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
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate?
The IUPAC name of methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate (CID 146567807) is methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate.
What is the SMILES notation for methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate?
The canonical SMILES for methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(C)(C(C)CCCC(=O)OC)O[C@H]2C[C@H]1O.
What is the InChIKey of methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate?
The InChIKey is YQEMQSSMLFRUAY-CQQKSDDDSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-6-7-10-17(24)12-13-18-19-15-23(3,28-21(19)14-20(18)25)16(2)9-8-11-22(26)27-4/h12-13,16-21,24-25H,5-11,14-15H2,1-4H3/b13-12+/t16?,17-,18+,19+,20+,21-,23?/m0/s1.
What are the key properties of methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate?
methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate has a molecular weight of 396.57 g/mol, XLogP of 4.01, 11 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,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate is sourced from PubChem (CID 146567807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).