(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one

C34H48O7 — CID 177384739

IUPAC(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC[C@H](OCOCCOC)[C@@H]1C/C=C\C(OCc2ccccc2)[C@H](OCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C34H48O7/c1-3-4-5-12-18-31(40-27-37-24-23-36-2)33-20-13-19-30(38-25-28-14-8-6-9-15-28)32(21-22-34(35)41-33)39-26-29-16-10-7-11-17-29/h6-11,13-17,19,30-33H,3-5,12,18,20-27H2,1-2H3/b19-13-/t30?,31-,32+,33-/m0/s1
InChIKeyFHTQDKHLGLMDOF-KLECUZCOSA-N
MW568.75 g/mol
LogP6.79
Rot. Bonds18

About (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one

(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 177384739) has the molecular formula C34H48O7 and a molecular weight of 568.75 g/mol. Its IUPAC name is (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID177384739
Molecular FormulaC34H48O7
Molecular Weight568.75 g/mol
Exact Mass568.34
IUPAC Name(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC[C@H](OCOCCOC)[C@@H]1C/C=C\C(OCc2ccccc2)[C@H](OCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C34H48O7/c1-3-4-5-12-18-31(40-27-37-24-23-36-2)33-20-13-19-30(38-25-28-14-8-6-9-15-28)32(21-22-34(35)41-33)39-26-29-16-10-7-11-17-29/h6-11,13-17,19,30-33H,3-5,12,18,20-27H2,1-2H3/b19-13-/t30?,31-,32+,33-/m0/s1
InChIKeyFHTQDKHLGLMDOF-KLECUZCOSA-N
XLogP6.79
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 11199976
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CID 10652851
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one
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CID 177491474
(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
CID 11139931
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
2-tridecyl-N-[[(3R,4R,6R)-3,4,5-tris(phenylmethoxy)-6-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078643

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 177384739) is (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one is CCCCCC[C@H](OCOCCOC)[C@@H]1C/C=C\C(OCc2ccccc2)[C@H](OCc2ccccc2)CCC(=O)O1.
What is the InChIKey of (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is FHTQDKHLGLMDOF-KLECUZCOSA-N. The full InChI is InChI=1S/C34H48O7/c1-3-4-5-12-18-31(40-27-37-24-23-36-2)33-20-13-19-30(38-25-28-14-8-6-9-15-28)32(21-22-34(35)41-33)39-26-29-16-10-7-11-17-29/h6-11,13-17,19,30-33H,3-5,12,18,20-27H2,1-2H3/b19-13-/t30?,31-,32+,33-/m0/s1.
What are the key properties of (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 568.75 g/mol, XLogP of 6.79, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 177384739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).