2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid

C39H65FO9 — CID 139396369

IUPAC2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCCC(C(C)CC(C)C(=O)[C@H](CC)CC(C)CC(C)C2(OF)C=CCC3(CC[C@@](C)(C4CCC(O)C(C)O4)O3)O2)O1
InChIInChI=1S/C39H65FO9/c1-9-29(35(42)26(5)23-25(4)32-13-11-14-33(46-32)30(10-2)36(43)44)22-24(3)21-27(6)39(49-40)18-12-17-38(48-39)20-19-37(8,47-38)34-16-15-31(41)28(7)45-34/h12,18,24-34,41H,9-11,13-17,19-23H2,1-8H3,(H,43,44)/t24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,37+,38?,39?/m1/s1
InChIKeyKNEOABWVCOVHTI-AYVOZWHCSA-N
MW696.94 g/mol
LogP8.11
Rot. Bonds16

About 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid

2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid (PubChem CID 139396369) has the molecular formula C39H65FO9 and a molecular weight of 696.94 g/mol. Its IUPAC name is 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid
PubChem CID139396369
Molecular FormulaC39H65FO9
Molecular Weight696.94 g/mol
Exact Mass696.46
IUPAC Name2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCCC(C(C)CC(C)C(=O)[C@H](CC)CC(C)CC(C)C2(OF)C=CCC3(CC[C@@](C)(C4CCC(O)C(C)O4)O3)O2)O1
InChIInChI=1S/C39H65FO9/c1-9-29(35(42)26(5)23-25(4)32-13-11-14-33(46-32)30(10-2)36(43)44)22-24(3)21-27(6)39(49-40)18-12-17-38(48-39)20-19-37(8,47-38)34-16-15-31(41)28(7)45-34/h12,18,24-34,41H,9-11,13-17,19-23H2,1-8H3,(H,43,44)/t24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,37+,38?,39?/m1/s1
InChIKeyKNEOABWVCOVHTI-AYVOZWHCSA-N
XLogP8.11
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid?
The IUPAC name of 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid (CID 139396369) is 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid.
What is the SMILES notation for 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid?
The canonical SMILES for 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid is CCC(C(=O)O)C1CCCC(C(C)CC(C)C(=O)[C@H](CC)CC(C)CC(C)C2(OF)C=CCC3(CC[C@@](C)(C4CCC(O)C(C)O4)O3)O2)O1.
What is the InChIKey of 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid?
The InChIKey is KNEOABWVCOVHTI-AYVOZWHCSA-N. The full InChI is InChI=1S/C39H65FO9/c1-9-29(35(42)26(5)23-25(4)32-13-11-14-33(46-32)30(10-2)36(43)44)22-24(3)21-27(6)39(49-40)18-12-17-38(48-39)20-19-37(8,47-38)34-16-15-31(41)28(7)45-34/h12,18,24-34,41H,9-11,13-17,19-23H2,1-8H3,(H,43,44)/t24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,37+,38?,39?/m1/s1.
What are the key properties of 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid?
2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid has a molecular weight of 696.94 g/mol, XLogP of 8.11, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6R)-6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxy-6-methyloxan-2-yl)-2-methyl-1,6-dioxaspiro[4.5]dec-8-en-7-yl]-4,8-dimethyl-5-oxoundecan-2-yl]oxan-2-yl]butanoic acid is sourced from PubChem (CID 139396369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).