methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C24H40O7 — CID 11826320

IUPACmethyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C24H40O7/c1-27-22(26)11-5-3-2-4-10-18-19(17-25)21(31-24-13-7-9-15-29-24)16-20(18)30-23-12-6-8-14-28-23/h2,4,18-21,23-25H,3,5-17H2,1H3/b4-2-/t18-,19-,20+,21-,23?,24?/m1/s1
InChIKeyLORMGASDLJAABL-NKTLOOFPSA-N
MW440.58 g/mol
LogP3.73
Rot. Bonds11

About methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 11826320) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID11826320
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Namemethyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C24H40O7/c1-27-22(26)11-5-3-2-4-10-18-19(17-25)21(31-24-13-7-9-15-29-24)16-20(18)30-23-12-6-8-14-28-23/h2,4,18-21,23-25H,3,5-17H2,1H3/b4-2-/t18-,19-,20+,21-,23?,24?/m1/s1
InChIKeyLORMGASDLJAABL-NKTLOOFPSA-N
XLogP3.73
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 11826320) is methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is LORMGASDLJAABL-NKTLOOFPSA-N. The full InChI is InChI=1S/C24H40O7/c1-27-22(26)11-5-3-2-4-10-18-19(17-25)21(31-24-13-7-9-15-29-24)16-20(18)30-23-12-6-8-14-28-23/h2,4,18-21,23-25H,3,5-17H2,1H3/b4-2-/t18-,19-,20+,21-,23?,24?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 440.58 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 11826320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).