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

C33H54FIO7 — CID 70435038

IUPACmethyl 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
SMILESCCCCC(C)(C)[C@@H](/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1OC1CCCCO1)OC(C(I)CCCC(=O)OC)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C33H54FIO7/c1-5-6-18-33(2,3)26(42-29-15-8-10-20-39-29)17-16-22-24(40-28-14-7-9-19-38-28)21-25-30(22)31(34)32(41-25)23(35)12-11-13-27(36)37-4/h16-17,22-26,28-32H,5-15,18-21H2,1-4H3/b17-16+/t22-,23?,24+,25-,26+,28?,29?,30+,31+,32?/m0/s1
InChIKeyXVEKPQMZFGXINO-ZLZZRERZSA-N
MW708.69 g/mol
LogP7.47
Rot. Bonds15

About 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

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 (PubChem CID 70435038) has the molecular formula C33H54FIO7 and a molecular weight of 708.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70435038
Molecular FormulaC33H54FIO7
Molecular Weight708.69 g/mol
Exact Mass708.29
IUPAC Namemethyl 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
SMILESCCCCC(C)(C)[C@@H](/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1OC1CCCCO1)OC(C(I)CCCC(=O)OC)[C@@H]2F)OC1CCCCO1
InChIInChI=1S/C33H54FIO7/c1-5-6-18-33(2,3)26(42-29-15-8-10-20-39-29)17-16-22-24(40-28-14-7-9-19-38-28)21-25-30(22)31(34)32(41-25)23(35)12-11-13-27(36)37-4/h16-17,22-26,28-32H,5-15,18-21H2,1-4H3/b17-16+/t22-,23?,24+,25-,26+,28?,29?,30+,31+,32?/m0/s1
InChIKeyXVEKPQMZFGXINO-ZLZZRERZSA-N
XLogP7.47
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 57.47
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-[(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 with MolForge

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Related Compounds

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 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
5-[(3aR,4R,5R,6aR)-4-[(3R)-4,4-dimethyl-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-bromopentanoic acid
CID 54277271
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
CID 54225808
methyl 7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoate
CID 13055586
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate
CID 70487915
methyl 2-[2-[(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-3-methylsulfonyloxypropoxy]acetate
CID 10327143
(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600712
(3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54227241
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
2-[3-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]acetaldehyde
CID 88809022
(2R,3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54115876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)(C)[C@@H](/C=C/[C@@H]1[C@@H]2[C@H](C[C@H]1OC1CCCCO1)OC(C(I)CCCC(=O)OC)[C@@H]2F)OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is XVEKPQMZFGXINO-ZLZZRERZSA-N. The full InChI is InChI=1S/C33H54FIO7/c1-5-6-18-33(2,3)26(42-29-15-8-10-20-39-29)17-16-22-24(40-28-14-7-9-19-38-28)21-25-30(22)31(34)32(41-25)23(35)12-11-13-27(36)37-4/h16-17,22-26,28-32H,5-15,18-21H2,1-4H3/b17-16+/t22-,23?,24+,25-,26+,28?,29?,30+,31+,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 708.69 g/mol, XLogP of 7.47, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70435038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).