N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide

C29H32ClNO5 — CID 23730048

IUPACN-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Cl
InChIInChI=1S/C29H32ClNO5/c1-21(32)31-29-26(30)28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)25(36-29)20-33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29-/m1/s1
InChIKeyXMGXTIAYVDTOCO-FUIJPYTFSA-N
MW510.03 g/mol
LogP4.84
Rot. Bonds11

About N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide

N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide (PubChem CID 23730048) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
PubChem CID23730048
Molecular FormulaC29H32ClNO5
Molecular Weight510.03 g/mol
Exact Mass509.20
IUPAC NameN-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Cl
InChIInChI=1S/C29H32ClNO5/c1-21(32)31-29-26(30)28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)25(36-29)20-33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29-/m1/s1
InChIKeyXMGXTIAYVDTOCO-FUIJPYTFSA-N
XLogP4.84
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 132563700
N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide
CID 54321501
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?
The IUPAC name of N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide (CID 23730048) is N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide is CC(=O)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Cl.
What is the InChIKey of N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?
The InChIKey is XMGXTIAYVDTOCO-FUIJPYTFSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-21(32)31-29-26(30)28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)25(36-29)20-33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29-/m1/s1.
What are the key properties of N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?
N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide has a molecular weight of 510.03 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 23730048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).