[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate

C23H31NO10 — CID 129257693

IUPAC[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
SMILESCC[C@H](NC(=O)OCc1ccccc1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C23H31NO10/c1-6-19(24-23(29)31-12-18-10-8-7-9-11-18)21(33-16(4)27)22(34-17(5)28)20(32-15(3)26)13-30-14(2)25/h7-11,19-22H,6,12-13H2,1-5H3,(H,24,29)/t19-,20+,21+,22+/m0/s1
InChIKeyWZCWUPIGOPIFPJ-DXBBTUNJSA-N
MW481.50 g/mol
LogP2.05
Rot. Bonds12

About [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate

[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate (PubChem CID 129257693) has the molecular formula C23H31NO10 and a molecular weight of 481.50 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
PubChem CID129257693
Molecular FormulaC23H31NO10
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
SMILESCC[C@H](NC(=O)OCc1ccccc1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C23H31NO10/c1-6-19(24-23(29)31-12-18-10-8-7-9-11-18)21(33-16(4)27)22(34-17(5)28)20(32-15(3)26)13-30-14(2)25/h7-11,19-22H,6,12-13H2,1-5H3,(H,24,29)/t19-,20+,21+,22+/m0/s1
InChIKeyWZCWUPIGOPIFPJ-DXBBTUNJSA-N
XLogP2.05
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.05
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

[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854753
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate (CID 129257693) is [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate is CC[C@H](NC(=O)OCc1ccccc1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate?
The InChIKey is WZCWUPIGOPIFPJ-DXBBTUNJSA-N. The full InChI is InChI=1S/C23H31NO10/c1-6-19(24-23(29)31-12-18-10-8-7-9-11-18)21(33-16(4)27)22(34-17(5)28)20(32-15(3)26)13-30-14(2)25/h7-11,19-22H,6,12-13H2,1-5H3,(H,24,29)/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate?
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate has a molecular weight of 481.50 g/mol, XLogP of 2.05, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate is sourced from PubChem (CID 129257693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).