methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate

C31H53FO8 — CID 15224614

IUPACmethyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate
SMILESCCCCCC(O)CC[C@@H]1[C@@H](CC(=O)C(F)CCCC(=O)OC)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C31H53FO8/c1-3-4-5-11-22(33)16-17-23-24(20-26(34)25(32)12-10-13-29(35)36-2)28(40-31-15-7-9-19-38-31)21-27(23)39-30-14-6-8-18-37-30/h22-25,27-28,30-31,33H,3-21H2,1-2H3/t22?,23-,24-,25?,27-,28+,30?,31?/m1/s1
InChIKeyXIWOFSCCXIIGFL-UAAUQHFHSA-N
MW572.76 g/mol
LogP5.81
Rot. Bonds18

About methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate

methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate (PubChem CID 15224614) has the molecular formula C31H53FO8 and a molecular weight of 572.76 g/mol. Its IUPAC name is methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate
PubChem CID15224614
Molecular FormulaC31H53FO8
Molecular Weight572.76 g/mol
Exact Mass572.37
IUPAC Namemethyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate
SMILESCCCCCC(O)CC[C@@H]1[C@@H](CC(=O)C(F)CCCC(=O)OC)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C31H53FO8/c1-3-4-5-11-22(33)16-17-23-24(20-26(34)25(32)12-10-13-29(35)36-2)28(40-31-15-7-9-19-38-31)21-27(23)39-30-14-6-8-18-37-30/h22-25,27-28,30-31,33H,3-21H2,1-2H3/t22?,23-,24-,25?,27-,28+,30?,31?/m1/s1
InChIKeyXIWOFSCCXIIGFL-UAAUQHFHSA-N
XLogP5.81
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate?
The IUPAC name of methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate (CID 15224614) is methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate.
What is the SMILES notation for methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate?
The canonical SMILES for methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate is CCCCCC(O)CC[C@@H]1[C@@H](CC(=O)C(F)CCCC(=O)OC)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate?
The InChIKey is XIWOFSCCXIIGFL-UAAUQHFHSA-N. The full InChI is InChI=1S/C31H53FO8/c1-3-4-5-11-22(33)16-17-23-24(20-26(34)25(32)12-10-13-29(35)36-2)28(40-31-15-7-9-19-38-31)21-27(23)39-30-14-6-8-18-37-30/h22-25,27-28,30-31,33H,3-21H2,1-2H3/t22?,23-,24-,25?,27-,28+,30?,31?/m1/s1.
What are the key properties of methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate?
methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate has a molecular weight of 572.76 g/mol, XLogP of 5.81, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-7-[(1R,2R,3R,5S)-2-(3-hydroxyoctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 15224614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).