3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

C33H47NO12 — CID 6668290

IUPAC3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESCCO[C@H]1OC(C(=O)N2CCOCCOCCOCCOCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C33H47NO12/c1-2-44-33-25(7-11-38-15-18-41-14-10-35)27(28-24-45-29-6-4-3-5-26(29)31(28)36)23-30(46-33)32(37)34-8-12-39-16-19-42-21-22-43-20-17-40-13-9-34/h3-6,23-25,27,33,35H,2,7-22H2,1H3/t25-,27+,33-/m0/s1
InChIKeySNLAKLCDYMREKU-PHZRBTHJSA-N
MW649.73 g/mol
LogP2.09
Rot. Bonds12

About 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (PubChem CID 6668290) has the molecular formula C33H47NO12 and a molecular weight of 649.73 g/mol. Its IUPAC name is 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

Molecular Properties

Compound Name3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
PubChem CID6668290
Molecular FormulaC33H47NO12
Molecular Weight649.73 g/mol
Exact Mass649.31
IUPAC Name3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESCCO[C@H]1OC(C(=O)N2CCOCCOCCOCCOCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C33H47NO12/c1-2-44-33-25(7-11-38-15-18-41-14-10-35)27(28-24-45-29-6-4-3-5-26(29)31(28)36)23-30(46-33)32(37)34-8-12-39-16-19-42-21-22-43-20-17-40-13-9-34/h3-6,23-25,27,33,35H,2,7-22H2,1H3/t25-,27+,33-/m0/s1
InChIKeySNLAKLCDYMREKU-PHZRBTHJSA-N
XLogP2.09
TPSA144.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The IUPAC name of 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (CID 6668290) is 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.
What is the SMILES notation for 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The canonical SMILES for 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is CCO[C@H]1OC(C(=O)N2CCOCCOCCOCCOCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO.
What is the InChIKey of 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The InChIKey is SNLAKLCDYMREKU-PHZRBTHJSA-N. The full InChI is InChI=1S/C33H47NO12/c1-2-44-33-25(7-11-38-15-18-41-14-10-35)27(28-24-45-29-6-4-3-5-26(29)31(28)36)23-30(46-33)32(37)34-8-12-39-16-19-42-21-22-43-20-17-40-13-9-34/h3-6,23-25,27,33,35H,2,7-22H2,1H3/t25-,27+,33-/m0/s1.
What are the key properties of 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one has a molecular weight of 649.73 g/mol, XLogP of 2.09, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is sourced from PubChem (CID 6668290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).