[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate

C25H37NO8 — CID 121459049

IUPAC[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCCCCNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C25H37NO8/c1-17-18(2)23(33-20(4)28)24(34-22(17)16-31-19(3)27)30-14-10-6-9-13-26-25(29)32-15-21-11-7-5-8-12-21/h5,7-8,11-12,17-18,22-24H,6,9-10,13-16H2,1-4H3,(H,26,29)/t17-,18+,22?,23+,24?/m1/s1
InChIKeyWDWUCLAITTXBJH-XZJKGKPQSA-N
MW479.57 g/mol
LogP3.59
Rot. Bonds12

About [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate

[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate (PubChem CID 121459049) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
PubChem CID121459049
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCCCCNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C25H37NO8/c1-17-18(2)23(33-20(4)28)24(34-22(17)16-31-19(3)27)30-14-10-6-9-13-26-25(29)32-15-21-11-7-5-8-12-21/h5,7-8,11-12,17-18,22-24H,6,9-10,13-16H2,1-4H3,(H,26,29)/t17-,18+,22?,23+,24?/m1/s1
InChIKeyWDWUCLAITTXBJH-XZJKGKPQSA-N
XLogP3.59
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 88878992
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 170238525
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 58536869
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
[(2S,3R,4S,5S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-carbamoyloxyoxan-2-yl]oxy-6-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118887957
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
CID 157057145

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate (CID 121459049) is [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCCCCNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](C)[C@H]1C.
What is the InChIKey of [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
The InChIKey is WDWUCLAITTXBJH-XZJKGKPQSA-N. The full InChI is InChI=1S/C25H37NO8/c1-17-18(2)23(33-20(4)28)24(34-22(17)16-31-19(3)27)30-14-10-6-9-13-26-25(29)32-15-21-11-7-5-8-12-21/h5,7-8,11-12,17-18,22-24H,6,9-10,13-16H2,1-4H3,(H,26,29)/t17-,18+,22?,23+,24?/m1/s1.
What are the key properties of [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate has a molecular weight of 479.57 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 121459049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).