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

C31H51FO8 — CID 15224615

IUPACmethyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-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/C31H51FO8/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/h23-25,27-28,30-31H,3-21H2,1-2H3/t23-,24-,25?,27-,28+,30?,31?/m1/s1
InChIKeyAYSQCGHOCPAPAH-HJVSYJIJSA-N
MW570.74 g/mol
LogP6.02
Rot. Bonds18

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

methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate (PubChem CID 15224615) has the molecular formula C31H51FO8 and a molecular weight of 570.74 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
PubChem CID15224615
Molecular FormulaC31H51FO8
Molecular Weight570.74 g/mol
Exact Mass570.36
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-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/C31H51FO8/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/h23-25,27-28,30-31H,3-21H2,1-2H3/t23-,24-,25?,27-,28+,30?,31?/m1/s1
InChIKeyAYSQCGHOCPAPAH-HJVSYJIJSA-N
XLogP6.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.02
H-Bond Donors ≤ 50
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 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate (CID 15224615) is methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-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 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
The InChIKey is AYSQCGHOCPAPAH-HJVSYJIJSA-N. The full InChI is InChI=1S/C31H51FO8/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/h23-25,27-28,30-31H,3-21H2,1-2H3/t23-,24-,25?,27-,28+,30?,31?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate has a molecular weight of 570.74 g/mol, XLogP of 6.02, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate is sourced from PubChem (CID 15224615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).