methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate

C33H46BrClO8 — CID 70530789

IUPACmethyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
SMILESCOC(=O)CCCC(Br)C1C[C@@H]2[C@@H](/C=C/[C@H](COc3cccc(Cl)c3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C33H46BrClO8/c1-37-31(36)11-7-10-27(34)30-19-26-25(28(20-29(26)42-30)43-33-13-3-5-17-39-33)15-14-24(41-32-12-2-4-16-38-32)21-40-23-9-6-8-22(35)18-23/h6,8-9,14-15,18,24-30,32-33H,2-5,7,10-13,16-17,19-21H2,1H3/b15-14+/t24-,25-,26-,27?,28-,29-,30?,32?,33?/m1/s1
InChIKeyTXXUSJACYTZLEE-INONFJJPSA-N
MW686.08 g/mol
LogP7.00
Rot. Bonds14

About methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate

methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate (PubChem CID 70530789) has the molecular formula C33H46BrClO8 and a molecular weight of 686.08 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
PubChem CID70530789
Molecular FormulaC33H46BrClO8
Molecular Weight686.08 g/mol
Exact Mass684.21
IUPAC Namemethyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
SMILESCOC(=O)CCCC(Br)C1C[C@@H]2[C@@H](/C=C/[C@H](COc3cccc(Cl)c3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C33H46BrClO8/c1-37-31(36)11-7-10-27(34)30-19-26-25(28(20-29(26)42-30)43-33-13-3-5-17-39-33)15-14-24(41-32-12-2-4-16-38-32)21-40-23-9-6-8-22(35)18-23/h6,8-9,14-15,18,24-30,32-33H,2-5,7,10-13,16-17,19-21H2,1H3/b15-14+/t24-,25-,26-,27?,28-,29-,30?,32?,33?/m1/s1
InChIKeyTXXUSJACYTZLEE-INONFJJPSA-N
XLogP7.00
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.08
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157
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
(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 70470508
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
[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol
CID 68746538
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
CID 70522095
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
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68748280
2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane
CID 91276620
(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol
CID 10604440

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
The IUPAC name of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate (CID 70530789) is methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate.
What is the SMILES notation for methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
The canonical SMILES for methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate is COC(=O)CCCC(Br)C1C[C@@H]2[C@@H](/C=C/[C@H](COc3cccc(Cl)c3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@H]2O1.
What is the InChIKey of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
The InChIKey is TXXUSJACYTZLEE-INONFJJPSA-N. The full InChI is InChI=1S/C33H46BrClO8/c1-37-31(36)11-7-10-27(34)30-19-26-25(28(20-29(26)42-30)43-33-13-3-5-17-39-33)15-14-24(41-32-12-2-4-16-38-32)21-40-23-9-6-8-22(35)18-23/h6,8-9,14-15,18,24-30,32-33H,2-5,7,10-13,16-17,19-21H2,1H3/b15-14+/t24-,25-,26-,27?,28-,29-,30?,32?,33?/m1/s1.
What are the key properties of methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate?
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate has a molecular weight of 686.08 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate is sourced from PubChem (CID 70530789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).