[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate

C30H35NO10 — CID 70919921

IUPAC[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H35NO10/c1-17(23-9-7-6-8-10-23)31-30(36)24-13-11-22(12-14-24)15-25-27(38-19(3)33)29(40-21(5)35)28(39-20(4)34)26(41-25)16-37-18(2)32/h6-14,17,25-29H,15-16H2,1-5H3,(H,31,36)/t17-,25?,26?,27?,28?,29?/m1/s1
InChIKeyOSUURCSPDGMSIC-NXRBVWBFSA-N
MW569.61 g/mol
LogP2.85
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate (PubChem CID 70919921) has the molecular formula C30H35NO10 and a molecular weight of 569.61 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
PubChem CID70919921
Molecular FormulaC30H35NO10
Molecular Weight569.61 g/mol
Exact Mass569.23
IUPAC Name[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H35NO10/c1-17(23-9-7-6-8-10-23)31-30(36)24-13-11-22(12-14-24)15-25-27(38-19(3)33)29(40-21(5)35)28(39-20(4)34)26(41-25)16-37-18(2)32/h6-14,17,25-29H,15-16H2,1-5H3,(H,31,36)/t17-,25?,26?,27?,28?,29?/m1/s1
InChIKeyOSUURCSPDGMSIC-NXRBVWBFSA-N
XLogP2.85
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate
CID 70919969
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 102008751
[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44817201
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 10701541
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl] acetate
CID 690409
methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate
CID 164745320

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate (CID 70919921) is [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is OSUURCSPDGMSIC-NXRBVWBFSA-N. The full InChI is InChI=1S/C30H35NO10/c1-17(23-9-7-6-8-10-23)31-30(36)24-13-11-22(12-14-24)15-25-27(38-19(3)33)29(40-21(5)35)28(39-20(4)34)26(41-25)16-37-18(2)32/h6-14,17,25-29H,15-16H2,1-5H3,(H,31,36)/t17-,25?,26?,27?,28?,29?/m1/s1.
What are the key properties of [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 569.61 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 70919921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).