methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

C22H33FO5 — CID 70376278

IUPACmethyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCC/C(C(=O)OC)=C1\OC2CC(O)C(/C=C/C(O)C3(C)CCCC3)C2C1F
InChIInChI=1S/C22H33FO5/c1-4-7-14(21(26)27-3)20-19(23)18-13(15(24)12-16(18)28-20)8-9-17(25)22(2)10-5-6-11-22/h8-9,13,15-19,24-25H,4-7,10-12H2,1-3H3/b9-8+,20-14+
InChIKeyPMPHMHAJLYNIRR-JWEYOLHDSA-N
MW396.50 g/mol
LogP3.44
Rot. Bonds6

About methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 70376278) has the molecular formula C22H33FO5 and a molecular weight of 396.50 g/mol. Its IUPAC name is methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID70376278
Molecular FormulaC22H33FO5
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Namemethyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCC/C(C(=O)OC)=C1\OC2CC(O)C(/C=C/C(O)C3(C)CCCC3)C2C1F
InChIInChI=1S/C22H33FO5/c1-4-7-14(21(26)27-3)20-19(23)18-13(15(24)12-16(18)28-20)8-9-17(25)22(2)10-5-6-11-22/h8-9,13,15-19,24-25H,4-7,10-12H2,1-3H3/b9-8+,20-14+
InChIKeyPMPHMHAJLYNIRR-JWEYOLHDSA-N
XLogP3.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate with MolForge

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Related Compounds

methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 54559308
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70436131
methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70489063
(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70488412
sodium (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70488574
methyl (E)-5-[(2R,3aR,4R,5R,6aR)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 70489371
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
7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54296282
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
methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 54208341
methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 163811405
5-[5-hydroxy-4-(3-methoxycarbonyloxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 123903917

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (CID 70376278) is methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is CCC/C(C(=O)OC)=C1\OC2CC(O)C(/C=C/C(O)C3(C)CCCC3)C2C1F.
What is the InChIKey of methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is PMPHMHAJLYNIRR-JWEYOLHDSA-N. The full InChI is InChI=1S/C22H33FO5/c1-4-7-14(21(26)27-3)20-19(23)18-13(15(24)12-16(18)28-20)8-9-17(25)22(2)10-5-6-11-22/h8-9,13,15-19,24-25H,4-7,10-12H2,1-3H3/b9-8+,20-14+.
What are the key properties of methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 396.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-fluoro-5-hydroxy-4-[(E)-3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 70376278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).