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

C23H37FO5 — CID 70436131

IUPACmethyl (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
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)OC)[C@@H]2F
InChIInChI=1S/C23H37FO5/c1-5-6-13-23(2,3)19(26)12-11-15-16(25)14-18-21(15)22(24)17(29-18)9-7-8-10-20(27)28-4/h9,11-12,15-16,18-19,21-22,25-26H,5-8,10,13-14H2,1-4H3/b12-11+,17-9-/t15-,16+,18-,19+,21+,22-/m0/s1
InChIKeyMEJLGKXACLVPLY-OTWGUQOWSA-N
MW412.54 g/mol
LogP4.08
Rot. Bonds10

About 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

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 (PubChem CID 70436131) has the molecular formula C23H37FO5 and a molecular weight of 412.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70436131
Molecular FormulaC23H37FO5
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Namemethyl (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
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)OC)[C@@H]2F
InChIInChI=1S/C23H37FO5/c1-5-6-13-23(2,3)19(26)12-11-15-16(25)14-18-21(15)22(24)17(29-18)9-7-8-10-20(27)28-4/h9,11-12,15-16,18-19,21-22,25-26H,5-8,10,13-14H2,1-4H3/b12-11+,17-9-/t15-,16+,18-,19+,21+,22-/m0/s1
InChIKeyMEJLGKXACLVPLY-OTWGUQOWSA-N
XLogP4.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.08
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 (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 with MolForge

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Related Compounds

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-[(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]pentanoic acid
CID 70434968
(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 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
5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57126396
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70402212
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 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate
CID 54275265
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetylsulfanyl-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 88734730
sodium;(5Z)-5-[(3aR,4R,6aS)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
CID 173420373
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70402688

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)OC)[C@@H]2F.
What is the InChIKey of 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?
The InChIKey is MEJLGKXACLVPLY-OTWGUQOWSA-N. The full InChI is InChI=1S/C23H37FO5/c1-5-6-13-23(2,3)19(26)12-11-15-16(25)14-18-21(15)22(24)17(29-18)9-7-8-10-20(27)28-4/h9,11-12,15-16,18-19,21-22,25-26H,5-8,10,13-14H2,1-4H3/b12-11+,17-9-/t15-,16+,18-,19+,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70436131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).