butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate

C28H48O6 — CID 6917049

IUPACbutyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O
InChIInChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1
InChIKeyHITYEEHTEOQBAC-OSIGYOHNSA-N
MW480.69 g/mol
LogP6.15
Rot. Bonds19

About butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate

butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate (PubChem CID 6917049) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate
PubChem CID6917049
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Namebutyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O
InChIInChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1
InChIKeyHITYEEHTEOQBAC-OSIGYOHNSA-N
XLogP6.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The IUPAC name of butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate (CID 6917049) is butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate.
What is the SMILES notation for butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The canonical SMILES for butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate is CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O.
What is the InChIKey of butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The InChIKey is HITYEEHTEOQBAC-OSIGYOHNSA-N. The full InChI is InChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1.
What are the key properties of butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate has a molecular weight of 480.69 g/mol, XLogP of 6.15, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 6917049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).