1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

C31H59NO8 — CID 70987481

IUPAC1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCCCCOCC1OC(OC[C@H]2[C@H](O)C[C@H](CC)N2C(C)=O)[C@@H](OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C31H59NO8/c1-7-12-16-35-22-27-28(36-17-13-8-2)29(37-18-14-9-3)30(38-19-15-10-4)31(40-27)39-21-25-26(34)20-24(11-5)32(25)23(6)33/h24-31,34H,7-22H2,1-6H3/t24-,25-,26+,27?,28?,29?,30-,31?/m0/s1
InChIKeyVAHGHCPEBFYJLR-LSADLTFVSA-N
MW573.81 g/mol
LogP4.86
Rot. Bonds21

About 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 70987481) has the molecular formula C31H59NO8 and a molecular weight of 573.81 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
PubChem CID70987481
Molecular FormulaC31H59NO8
Molecular Weight573.81 g/mol
Exact Mass573.42
IUPAC Name1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCCCCOCC1OC(OC[C@H]2[C@H](O)C[C@H](CC)N2C(C)=O)[C@@H](OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C31H59NO8/c1-7-12-16-35-22-27-28(36-17-13-8-2)29(37-18-14-9-3)30(38-19-15-10-4)31(40-27)39-21-25-26(34)20-24(11-5)32(25)23(6)33/h24-31,34H,7-22H2,1-6H3/t24-,25-,26+,27?,28?,29?,30-,31?/m0/s1
InChIKeyVAHGHCPEBFYJLR-LSADLTFVSA-N
XLogP4.86
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (CID 70987481) is 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is CCCCOCC1OC(OC[C@H]2[C@H](O)C[C@H](CC)N2C(C)=O)[C@@H](OCCCC)C(OCCCC)C1OCCCC.
What is the InChIKey of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is VAHGHCPEBFYJLR-LSADLTFVSA-N. The full InChI is InChI=1S/C31H59NO8/c1-7-12-16-35-22-27-28(36-17-13-8-2)29(37-18-14-9-3)30(38-19-15-10-4)31(40-27)39-21-25-26(34)20-24(11-5)32(25)23(6)33/h24-31,34H,7-22H2,1-6H3/t24-,25-,26+,27?,28?,29?,30-,31?/m0/s1.
What are the key properties of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 573.81 g/mol, XLogP of 4.86, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70987481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).