methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate

C32H52FIO7 — CID 70489341

IUPACmethyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate
SMILESCCCCC(C)[C@H](/C=C/[C@@H]1[C@H]2C(F)C(C(I)CCCC(=O)OC)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H52FIO7/c1-4-5-11-21(2)24(39-28-14-6-8-18-37-28)17-16-22-25(40-29-15-7-9-19-38-29)20-26-30(22)31(33)32(41-26)23(34)12-10-13-27(35)36-3/h16-17,21-26,28-32H,4-15,18-20H2,1-3H3/b17-16+/t21?,22-,23?,24-,25+,26-,28?,29?,30+,31?,32?/m0/s1
InChIKeyLVBFSTZVNLGCPC-DWPDLGPOSA-N
MW694.66 g/mol
LogP7.08
Rot. Bonds15

About methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate

methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate (PubChem CID 70489341) has the molecular formula C32H52FIO7 and a molecular weight of 694.66 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate
PubChem CID70489341
Molecular FormulaC32H52FIO7
Molecular Weight694.66 g/mol
Exact Mass694.27
IUPAC Namemethyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate
SMILESCCCCC(C)[C@H](/C=C/[C@@H]1[C@H]2C(F)C(C(I)CCCC(=O)OC)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H52FIO7/c1-4-5-11-21(2)24(39-28-14-6-8-18-37-28)17-16-22-25(40-29-15-7-9-19-38-29)20-26-30(22)31(33)32(41-26)23(34)12-10-13-27(35)36-3/h16-17,21-26,28-32H,4-15,18-20H2,1-3H3/b17-16+/t21?,22-,23?,24-,25+,26-,28?,29?,30+,31?,32?/m0/s1
InChIKeyLVBFSTZVNLGCPC-DWPDLGPOSA-N
XLogP7.08
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate with MolForge

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Related Compounds

methyl 5-[(3R,3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70435038
methyl 5-[(3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70435151
methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56615098
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67906955
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
methyl 2-[(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-3-phenylmethoxypropanoate
CID 10100470
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
[(1S,2R,3R,4R)-3-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-2-(7-methoxy-7-oxoheptyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 13080756

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate?
The IUPAC name of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate (CID 70489341) is methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate.
What is the SMILES notation for methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate?
The canonical SMILES for methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate is CCCCC(C)[C@H](/C=C/[C@@H]1[C@H]2C(F)C(C(I)CCCC(=O)OC)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate?
The InChIKey is LVBFSTZVNLGCPC-DWPDLGPOSA-N. The full InChI is InChI=1S/C32H52FIO7/c1-4-5-11-21(2)24(39-28-14-6-8-18-37-28)17-16-22-25(40-29-15-7-9-19-38-29)20-26-30(22)31(33)32(41-26)23(34)12-10-13-27(35)36-3/h16-17,21-26,28-32H,4-15,18-20H2,1-3H3/b17-16+/t21?,22-,23?,24-,25+,26-,28?,29?,30+,31?,32?/m0/s1.
What are the key properties of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate?
methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate has a molecular weight of 694.66 g/mol, XLogP of 7.08, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-4-methyl-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-iodopentanoate is sourced from PubChem (CID 70489341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).