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

C27H42O8 — CID 177448080

IUPACmethyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[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
InChIInChI=1S/C27H42O8/c1-6-7-10-13-22(33-19(2)28)16-17-24-23(14-11-8-9-12-15-27(31)32-5)25(34-20(3)29)18-26(24)35-21(4)30/h8,11,16-17,22-26H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t22-,23+,24+,25-,26-/m0/s1
InChIKeyDCSOEONNRATWQI-XNVFCYAFSA-N
MW494.63 g/mol
LogP4.84
Rot. Bonds15

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

methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 177448080) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID177448080
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Namemethyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[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
InChIInChI=1S/C27H42O8/c1-6-7-10-13-22(33-19(2)28)16-17-24-23(14-11-8-9-12-15-27(31)32-5)25(34-20(3)29)18-26(24)35-21(4)30/h8,11,16-17,22-26H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t22-,23+,24+,25-,26-/m0/s1
InChIKeyDCSOEONNRATWQI-XNVFCYAFSA-N
XLogP4.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
[(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate
CID 10929963
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 102116988
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
CID 10347532
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
[4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate
CID 73460176
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
CID 20637370
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 102330131

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 177448080) is methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[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.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is DCSOEONNRATWQI-XNVFCYAFSA-N. The full InChI is InChI=1S/C27H42O8/c1-6-7-10-13-22(33-19(2)28)16-17-24-23(14-11-8-9-12-15-27(31)32-5)25(34-20(3)29)18-26(24)35-21(4)30/h8,11,16-17,22-26H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t22-,23+,24+,25-,26-/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 494.63 g/mol, XLogP of 4.84, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 177448080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).