[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate

C30H39NO7 — CID 11237803

IUPAC[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(=O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H39NO7/c1-3-4-5-6-13-18-26(33)35-21-25-28(36-19-23-14-9-7-10-15-23)29(27(30(34)38-25)31-22(2)32)37-20-24-16-11-8-12-17-24/h7-12,14-17,25,27-29H,3-6,13,18-21H2,1-2H3,(H,31,32)/t25-,27-,28-,29-/m1/s1
InChIKeyKORDXCKUVBVSRL-YXINZVNLSA-N
MW525.64 g/mol
LogP4.49
Rot. Bonds15

About [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate

[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate (PubChem CID 11237803) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate
PubChem CID11237803
Molecular FormulaC30H39NO7
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(=O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H39NO7/c1-3-4-5-6-13-18-26(33)35-21-25-28(36-19-23-14-9-7-10-15-23)29(27(30(34)38-25)31-22(2)32)37-20-24-16-11-8-12-17-24/h7-12,14-17,25,27-29H,3-6,13,18-21H2,1-2H3,(H,31,32)/t25-,27-,28-,29-/m1/s1
InChIKeyKORDXCKUVBVSRL-YXINZVNLSA-N
XLogP4.49
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(hexadecanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl hexadecanoate
CID 46894371
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
CID 70905905
benzyl heptadecanoate
CID 522569
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 66677372
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045930

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate (CID 11237803) is [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1OC(=O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate?
The InChIKey is KORDXCKUVBVSRL-YXINZVNLSA-N. The full InChI is InChI=1S/C30H39NO7/c1-3-4-5-6-13-18-26(33)35-21-25-28(36-19-23-14-9-7-10-15-23)29(27(30(34)38-25)31-22(2)32)37-20-24-16-11-8-12-17-24/h7-12,14-17,25,27-29H,3-6,13,18-21H2,1-2H3,(H,31,32)/t25-,27-,28-,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate?
[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate has a molecular weight of 525.64 g/mol, XLogP of 4.49, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate is sourced from PubChem (CID 11237803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).