[(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate

C29H46O8 — CID 88764588

IUPAC[(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate
SMILESCCCCC[C@@H](CC[C@@H]1[C@@H](CCC/C=C/C=C(\C)OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C29H46O8/c1-7-8-11-15-25(35-22(4)31)17-18-27-26(16-13-10-9-12-14-20(2)34-21(3)30)28(36-23(5)32)19-29(27)37-24(6)33/h9,12,14,25-29H,7-8,10-11,13,15-19H2,1-6H3/b12-9+,20-14+/t25-,26+,27+,28-,29+/m0/s1
InChIKeyJKYBKZCGELAJTL-GFHWFMJVSA-N
MW522.68 g/mol
LogP5.97
Rot. Bonds16

About [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate

[(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate (PubChem CID 88764588) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate
PubChem CID88764588
Molecular FormulaC29H46O8
Molecular Weight522.68 g/mol
Exact Mass522.32
IUPAC Name[(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate
SMILESCCCCC[C@@H](CC[C@@H]1[C@@H](CCC/C=C/C=C(\C)OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C29H46O8/c1-7-8-11-15-25(35-22(4)31)17-18-27-26(16-13-10-9-12-14-20(2)34-21(3)30)28(36-23(5)32)19-29(27)37-24(6)33/h9,12,14,25-29H,7-8,10-11,13,15-19H2,1-6H3/b12-9+,20-14+/t25-,26+,27+,28-,29+/m0/s1
InChIKeyJKYBKZCGELAJTL-GFHWFMJVSA-N
XLogP5.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate with MolForge

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Related Compounds

[(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate
CID 134215474
[(11Z)-tetradeca-11,13-dien-7-yl] acetate
CID 176893926
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
CID 57435742
tetradec-10-en-5-yl acetate
CID 54019946
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
[(13E,15E)-18-oxononadeca-13,15-dien-5-yl] acetate
CID 57435746
18-oxononadec-11-en-7-yl acetate
CID 76539164
18-oxononadeca-9,11-dien-7-yl acetate
CID 76539171

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate?
The IUPAC name of [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate (CID 88764588) is [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate is CCCCC[C@@H](CC[C@@H]1[C@@H](CCC/C=C/C=C(\C)OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate?
The InChIKey is JKYBKZCGELAJTL-GFHWFMJVSA-N. The full InChI is InChI=1S/C29H46O8/c1-7-8-11-15-25(35-22(4)31)17-18-27-26(16-13-10-9-12-14-20(2)34-21(3)30)28(36-23(5)32)19-29(27)37-24(6)33/h9,12,14,25-29H,7-8,10-11,13,15-19H2,1-6H3/b12-9+,20-14+/t25-,26+,27+,28-,29+/m0/s1.
What are the key properties of [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate?
[(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate has a molecular weight of 522.68 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate is sourced from PubChem (CID 88764588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).