(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

C33H54O8 — CID 50942038

IUPAC(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCOc1ccc(CCC[C@H](O)COCCOC[C@@H](O)CCCCC(O)CCCCCCCC2=C[C@H](C)OC2=O)cc1
InChIInChI=1S/C33H54O8/c1-26-23-28(33(37)41-26)12-6-4-3-5-7-13-29(34)14-8-9-15-30(35)24-39-21-22-40-25-31(36)16-10-11-27-17-19-32(38-2)20-18-27/h17-20,23,26,29-31,34-36H,3-16,21-22,24-25H2,1-2H3/t26-,29?,30-,31-/m0/s1
InChIKeyJTTRLBBJVKFTMI-GRFWGQBHSA-N
MW578.79 g/mol
LogP5.30
Rot. Bonds25

About (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 50942038) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
PubChem CID50942038
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Name(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCOc1ccc(CCC[C@H](O)COCCOC[C@@H](O)CCCCC(O)CCCCCCCC2=C[C@H](C)OC2=O)cc1
InChIInChI=1S/C33H54O8/c1-26-23-28(33(37)41-26)12-6-4-3-5-7-13-29(34)14-8-9-15-30(35)24-39-21-22-40-25-31(36)16-10-11-27-17-19-32(38-2)20-18-27/h17-20,23,26,29-31,34-36H,3-16,21-22,24-25H2,1-2H3/t26-,29?,30-,31-/m0/s1
InChIKeyJTTRLBBJVKFTMI-GRFWGQBHSA-N
XLogP5.30
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 55.30
H-Bond Donors ≤ 53
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 (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (CID 50942038) is (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is COc1ccc(CCC[C@H](O)COCCOC[C@@H](O)CCCCC(O)CCCCCCCC2=C[C@H](C)OC2=O)cc1.
What is the InChIKey of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is JTTRLBBJVKFTMI-GRFWGQBHSA-N. The full InChI is InChI=1S/C33H54O8/c1-26-23-28(33(37)41-26)12-6-4-3-5-7-13-29(34)14-8-9-15-30(35)24-39-21-22-40-25-31(36)16-10-11-27-17-19-32(38-2)20-18-27/h17-20,23,26,29-31,34-36H,3-16,21-22,24-25H2,1-2H3/t26-,29?,30-,31-/m0/s1.
What are the key properties of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 578.79 g/mol, XLogP of 5.30, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 50942038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).