2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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

C38H63FO9 — CID 139396359

IUPAC2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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(CC(C)CC(C)C1(OF)C=CCC2(CC[C@@](C)(C3CCC(O)CO3)O2)O1)C(=O)C(C)CC(C)C1CCCC(C(CC)C(=O)O)O1
InChIInChI=1S/C38H63FO9/c1-8-28(34(41)26(5)22-25(4)31-12-10-13-32(45-31)30(9-2)35(42)43)21-24(3)20-27(6)38(48-39)17-11-16-37(47-38)19-18-36(7,46-37)33-15-14-29(40)23-44-33/h11,17,24-33,40H,8-10,12-16,18-23H2,1-7H3,(H,42,43)/t24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,36-,37?,38?/m0/s1
InChIKeyGCEWHQREVMDZTM-GUOQKJATSA-N
MW682.91 g/mol
LogP7.72
Rot. Bonds16

About 2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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 139396359) has the molecular formula C38H63FO9 and a molecular weight of 682.91 g/mol. Its IUPAC name is 2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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 CID139396359
Molecular FormulaC38H63FO9
Molecular Weight682.91 g/mol
Exact Mass682.45
IUPAC Name2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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(CC(C)CC(C)C1(OF)C=CCC2(CC[C@@](C)(C3CCC(O)CO3)O2)O1)C(=O)C(C)CC(C)C1CCCC(C(CC)C(=O)O)O1
InChIInChI=1S/C38H63FO9/c1-8-28(34(41)26(5)22-25(4)31-12-10-13-32(45-31)30(9-2)35(42)43)21-24(3)20-27(6)38(48-39)17-11-16-37(47-38)19-18-36(7,46-37)33-15-14-29(40)23-44-33/h11,17,24-33,40H,8-10,12-16,18-23H2,1-7H3,(H,42,43)/t24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,36-,37?,38?/m0/s1
InChIKeyGCEWHQREVMDZTM-GUOQKJATSA-N
XLogP7.72
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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 139396359) is 2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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(CC(C)CC(C)C1(OF)C=CCC2(CC[C@@](C)(C3CCC(O)CO3)O2)O1)C(=O)C(C)CC(C)C1CCCC(C(CC)C(=O)O)O1.
What is the InChIKey of 2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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 GCEWHQREVMDZTM-GUOQKJATSA-N. The full InChI is InChI=1S/C38H63FO9/c1-8-28(34(41)26(5)22-25(4)31-12-10-13-32(45-31)30(9-2)35(42)43)21-24(3)20-27(6)38(48-39)17-11-16-37(47-38)19-18-36(7,46-37)33-15-14-29(40)23-44-33/h11,17,24-33,40H,8-10,12-16,18-23H2,1-7H3,(H,42,43)/t24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,36-,37?,38?/m0/s1.
What are the key properties of 2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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 682.91 g/mol, XLogP of 7.72, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-ethyl-10-[(2S)-7-fluorooxy-2-(5-hydroxyoxan-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 139396359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).