methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate

C31H52O6 — CID 70484188

IUPACmethyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H52O6/c1-3-4-7-15-26(36-30-17-10-12-23-34-30)20-21-27-25(14-8-5-6-9-16-29(32)33-2)19-22-28(27)37-31-18-11-13-24-35-31/h19-21,26-28,30-31H,3-18,22-24H2,1-2H3/b21-20+/t26-,27+,28+,30?,31?/m0/s1
InChIKeyWUCQYHKDWVSSNR-AIEIBFBESA-N
MW520.75 g/mol
LogP7.41
Rot. Bonds17

About methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate

methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate (PubChem CID 70484188) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
PubChem CID70484188
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Namemethyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H52O6/c1-3-4-7-15-26(36-30-17-10-12-23-34-30)20-21-27-25(14-8-5-6-9-16-29(32)33-2)19-22-28(27)37-31-18-11-13-24-35-31/h19-21,26-28,30-31H,3-18,22-24H2,1-2H3/b21-20+/t26-,27+,28+,30?,31?/m0/s1
InChIKeyWUCQYHKDWVSSNR-AIEIBFBESA-N
XLogP7.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate (CID 70484188) is methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate is CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate?
The InChIKey is WUCQYHKDWVSSNR-AIEIBFBESA-N. The full InChI is InChI=1S/C31H52O6/c1-3-4-7-15-26(36-30-17-10-12-23-34-30)20-21-27-25(14-8-5-6-9-16-29(32)33-2)19-22-28(27)37-31-18-11-13-24-35-31/h19-21,26-28,30-31H,3-18,22-24H2,1-2H3/b21-20+/t26-,27+,28+,30?,31?/m0/s1.
What are the key properties of methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate?
methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate has a molecular weight of 520.75 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 70484188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).