[(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate

C38H53NO8 — CID 11479311

IUPAC[(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate
SMILESC#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(OC)([C@H](C)C[C@H](C)CNC(=O)OC(C)(C)C)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H53NO8/c1-10-14-26(2)22-32(44-25-29-17-19-31(42-8)20-18-29)34-33(45-35(40)30-15-12-11-13-16-30)23-38(43-9,46-34)28(4)21-27(3)24-39-36(41)47-37(5,6)7/h1,11-13,15-20,26-28,32-34H,14,21-25H2,2-9H3,(H,39,41)/t26-,27-,28+,32-,33-,34-,38?/m0/s1
InChIKeyHBAAIHRSHHIVGC-NTMPKSDCSA-N
MW651.84 g/mol
LogP7.17
Rot. Bonds16

About [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate

[(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate (PubChem CID 11479311) has the molecular formula C38H53NO8 and a molecular weight of 651.84 g/mol. Its IUPAC name is [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate
PubChem CID11479311
Molecular FormulaC38H53NO8
Molecular Weight651.84 g/mol
Exact Mass651.38
IUPAC Name[(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate
SMILESC#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(OC)([C@H](C)C[C@H](C)CNC(=O)OC(C)(C)C)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H53NO8/c1-10-14-26(2)22-32(44-25-29-17-19-31(42-8)20-18-29)34-33(45-35(40)30-15-12-11-13-16-30)23-38(43-9,46-34)28(4)21-27(3)24-39-36(41)47-37(5,6)7/h1,11-13,15-20,26-28,32-34H,14,21-25H2,2-9H3,(H,39,41)/t26-,27-,28+,32-,33-,34-,38?/m0/s1
InChIKeyHBAAIHRSHHIVGC-NTMPKSDCSA-N
XLogP7.17
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate (CID 11479311) is [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate is C#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(OC)([C@H](C)C[C@H](C)CNC(=O)OC(C)(C)C)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate?
The InChIKey is HBAAIHRSHHIVGC-NTMPKSDCSA-N. The full InChI is InChI=1S/C38H53NO8/c1-10-14-26(2)22-32(44-25-29-17-19-31(42-8)20-18-29)34-33(45-35(40)30-15-12-11-13-16-30)23-38(43-9,46-34)28(4)21-27(3)24-39-36(41)47-37(5,6)7/h1,11-13,15-20,26-28,32-34H,14,21-25H2,2-9H3,(H,39,41)/t26-,27-,28+,32-,33-,34-,38?/m0/s1.
What are the key properties of [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate?
[(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate has a molecular weight of 651.84 g/mol, XLogP of 7.17, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 11479311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).