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

C29H44O10 — CID 102584767

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H44O10/c1-7-23(36-19(2)30)14-15-24(37-20(3)31)16-17-26-25(12-10-8-9-11-13-29(34)35-6)27(38-21(4)32)18-28(26)39-22(5)33/h8,10,16-17,23-28H,7,9,11-15,18H2,1-6H3/b10-8-,17-16+/t23?,24-,25+,26+,27-,28+/m0/s1
InChIKeyUDXSBDAXYCWEFW-ZIQALQBSSA-N
MW552.66 g/mol
LogP4.39
Rot. Bonds16

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 102584767) has the molecular formula C29H44O10 and a molecular weight of 552.66 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID102584767
Molecular FormulaC29H44O10
Molecular Weight552.66 g/mol
Exact Mass552.29
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H44O10/c1-7-23(36-19(2)30)14-15-24(37-20(3)31)16-17-26-25(12-10-8-9-11-13-29(34)35-6)27(38-21(4)32)18-28(26)39-22(5)33/h8,10,16-17,23-28H,7,9,11-15,18H2,1-6H3/b10-8-,17-16+/t23?,24-,25+,26+,27-,28+/m0/s1
InChIKeyUDXSBDAXYCWEFW-ZIQALQBSSA-N
XLogP4.39
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 102584767) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=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)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is UDXSBDAXYCWEFW-ZIQALQBSSA-N. The full InChI is InChI=1S/C29H44O10/c1-7-23(36-19(2)30)14-15-24(37-20(3)31)16-17-26-25(12-10-8-9-11-13-29(34)35-6)27(38-21(4)32)18-28(26)39-22(5)33/h8,10,16-17,23-28H,7,9,11-15,18H2,1-6H3/b10-8-,17-16+/t23?,24-,25+,26+,27-,28+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 552.66 g/mol, XLogP of 4.39, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 102584767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).