[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate

C39H63NO12 — CID 71168260

IUPAC[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCCCCOCC1O[C@@H](OCC2O[C@H](OC)C(OCCCC)[C@@H](OCCCC)[C@@H]2OCCCC)C2[C@@H](OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C39H63NO12/c1-7-11-20-44-25-29-33(49-27(5)41)34-31(40(39(42)52-34)24-28-18-16-15-17-19-28)37(50-29)48-26-30-32(45-21-12-8-2)35(46-22-13-9-3)36(38(43-6)51-30)47-23-14-10-4/h15-19,29-38H,7-14,20-26H2,1-6H3/t29?,30?,31?,32-,33-,34-,35+,36?,37-,38+/m1/s1
InChIKeyJDAYMRCPOHZNEV-WXGPMXGLSA-N
MW737.93 g/mol
LogP5.79
Rot. Bonds24

About [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate

[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (PubChem CID 71168260) has the molecular formula C39H63NO12 and a molecular weight of 737.93 g/mol. Its IUPAC name is [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate.

Molecular Properties

Compound Name[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
PubChem CID71168260
Molecular FormulaC39H63NO12
Molecular Weight737.93 g/mol
Exact Mass737.44
IUPAC Name[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCCCCOCC1O[C@@H](OCC2O[C@H](OC)C(OCCCC)[C@@H](OCCCC)[C@@H]2OCCCC)C2[C@@H](OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C39H63NO12/c1-7-11-20-44-25-29-33(49-27(5)41)34-31(40(39(42)52-34)24-28-18-16-15-17-19-28)37(50-29)48-26-30-32(45-21-12-8-2)35(46-22-13-9-3)36(38(43-6)51-30)47-23-14-10-4/h15-19,29-38H,7-14,20-26H2,1-6H3/t29?,30?,31?,32-,33-,34-,35+,36?,37-,38+/m1/s1
InChIKeyJDAYMRCPOHZNEV-WXGPMXGLSA-N
XLogP5.79
TPSA129.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.93
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The IUPAC name of [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (CID 71168260) is [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate.
What is the SMILES notation for [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The canonical SMILES for [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is CCCCOCC1O[C@@H](OCC2O[C@H](OC)C(OCCCC)[C@@H](OCCCC)[C@@H]2OCCCC)C2[C@@H](OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The InChIKey is JDAYMRCPOHZNEV-WXGPMXGLSA-N. The full InChI is InChI=1S/C39H63NO12/c1-7-11-20-44-25-29-33(49-27(5)41)34-31(40(39(42)52-34)24-28-18-16-15-17-19-28)37(50-29)48-26-30-32(45-21-12-8-2)35(46-22-13-9-3)36(38(43-6)51-30)47-23-14-10-4/h15-19,29-38H,7-14,20-26H2,1-6H3/t29?,30?,31?,32-,33-,34-,35+,36?,37-,38+/m1/s1.
What are the key properties of [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate has a molecular weight of 737.93 g/mol, XLogP of 5.79, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is sourced from PubChem (CID 71168260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).