methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate

C27H42O9 — CID 118713841

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
SMILESCCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H42O9/c1-6-21(34-18(2)28)13-14-22(35-19(3)29)15-16-24-23(25(31)17-26(24)36-20(4)30)11-9-7-8-10-12-27(32)33-5/h7,9,15-16,21-26,31H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t21?,22-,23+,24+,25-,26+/m0/s1
InChIKeyIRWUSEQYOHQTHP-KHBMTRKYSA-N
MW510.62 g/mol
LogP3.81
Rot. Bonds15

About methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 118713841) has the molecular formula C27H42O9 and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
PubChem CID118713841
Molecular FormulaC27H42O9
Molecular Weight510.62 g/mol
Exact Mass510.28
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
SMILESCCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H42O9/c1-6-21(34-18(2)28)13-14-22(35-19(3)29)15-16-24-23(25(31)17-26(24)36-20(4)30)11-9-7-8-10-12-27(32)33-5/h7,9,15-16,21-26,31H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t21?,22-,23+,24+,25-,26+/m0/s1
InChIKeyIRWUSEQYOHQTHP-KHBMTRKYSA-N
XLogP3.81
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate (CID 118713841) is methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate is CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is IRWUSEQYOHQTHP-KHBMTRKYSA-N. The full InChI is InChI=1S/C27H42O9/c1-6-21(34-18(2)28)13-14-22(35-19(3)29)15-16-24-23(25(31)17-26(24)36-20(4)30)11-9-7-8-10-12-27(32)33-5/h7,9,15-16,21-26,31H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t21?,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 510.62 g/mol, XLogP of 3.81, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 118713841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).