methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate

C34H48O8 — CID 88637155

IUPACmethyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate
SMILESCC/C=C/[C@H]1CC[C@H](O)[C@@H]1CC=C=CC([16O]C1CCCCO1)([16O]C1CCCCO1)C(C)(Oc1ccccc1)C(=O)OC
InChIInChI=1S/C34H48O8/c1-4-5-15-26-21-22-29(35)28(26)18-9-12-23-34(41-30-19-10-13-24-38-30,42-31-20-11-14-25-39-31)33(2,32(36)37-3)40-27-16-7-6-8-17-27/h5-9,15-17,23,26,28-31,35H,4,10-11,13-14,18-22,24-25H2,1-3H3/b15-5+/t12?,26-,28+,29-,30?,31?,33?,34?/m0/s1/i41+0,42+0
InChIKeyTXJJQRFDTGTYCR-QLOVWHIOSA-N
MW584.74 g/mol
LogP6.23
Rot. Bonds13

About methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate

methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate (PubChem CID 88637155) has the molecular formula C34H48O8 and a molecular weight of 584.74 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate
PubChem CID88637155
Molecular FormulaC34H48O8
Molecular Weight584.74 g/mol
Exact Mass584.33
IUPAC Namemethyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate
SMILESCC/C=C/[C@H]1CC[C@H](O)[C@@H]1CC=C=CC([16O]C1CCCCO1)([16O]C1CCCCO1)C(C)(Oc1ccccc1)C(=O)OC
InChIInChI=1S/C34H48O8/c1-4-5-15-26-21-22-29(35)28(26)18-9-12-23-34(41-30-19-10-13-24-38-30,42-31-20-11-14-25-39-31)33(2,32(36)37-3)40-27-16-7-6-8-17-27/h5-9,15-17,23,26,28-31,35H,4,10-11,13-14,18-22,24-25H2,1-3H3/b15-5+/t12?,26-,28+,29-,30?,31?,33?,34?/m0/s1/i41+0,42+0
InChIKeyTXJJQRFDTGTYCR-QLOVWHIOSA-N
XLogP6.23
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate (CID 88637155) is methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate is CC/C=C/[C@H]1CC[C@H](O)[C@@H]1CC=C=CC([16O]C1CCCCO1)([16O]C1CCCCO1)C(C)(Oc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate?
The InChIKey is TXJJQRFDTGTYCR-QLOVWHIOSA-N. The full InChI is InChI=1S/C34H48O8/c1-4-5-15-26-21-22-29(35)28(26)18-9-12-23-34(41-30-19-10-13-24-38-30,42-31-20-11-14-25-39-31)33(2,32(36)37-3)40-27-16-7-6-8-17-27/h5-9,15-17,23,26,28-31,35H,4,10-11,13-14,18-22,24-25H2,1-3H3/b15-5+/t12?,26-,28+,29-,30?,31?,33?,34?/m0/s1/i41+0,42+0.
What are the key properties of methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate?
methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate has a molecular weight of 584.74 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate is sourced from PubChem (CID 88637155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).