methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

About methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (PubChem CID 160630021) has the molecular formula C22H37NO9 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.

Molecular Properties

Compound Name	methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
PubChem CID	160630021
Molecular Formula	C22H37NO9
Molecular Weight	459.54 g/mol
Exact Mass	459.25
IUPAC Name	methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
SMILES	CC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](C)(C(=O)OC)C[C@@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C
InChI	InChI=1S/C22H37NO9/c1-10-15(29-13(3)24)12(2)18-17(23-20(27)32-21(5,6)7)16(30-14(4)25)11-22(8,31-18)19(26)28-9/h12,15-18H,10-11H2,1-9H3,(H,23,27)/t12-,15-,16-,17-,18?,22+/m1/s1
InChIKey	RHULZIFEOROTGG-QNVUTYJXSA-N
XLogP	2.51
TPSA	126.46 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (CID 160630021) is methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](C)(C(=O)OC)C[C@@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

The InChIKey is RHULZIFEOROTGG-QNVUTYJXSA-N. The full InChI is InChI=1S/C22H37NO9/c1-10-15(29-13(3)24)12(2)18-17(23-20(27)32-21(5,6)7)16(30-14(4)25)11-22(8,31-18)19(26)28-9/h12,15-18H,10-11H2,1-9H3,(H,23,27)/t12-,15-,16-,17-,18?,22+/m1/s1.

What are the key properties of methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is sourced from PubChem (CID 160630021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).