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

C29H32ClNO5 — CID 54321501

IUPACN-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC(Cl)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32ClNO5/c1-21(32)31-26-27(34-18-23-13-7-3-8-14-23)25(20-33-17-22-11-5-2-6-12-22)36-29(30)28(26)35-19-24-15-9-4-10-16-24/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29?/m1/s1
InChIKeySRZSGZKWCYUWGS-CTGMQAKPSA-N
MW510.03 g/mol
LogP4.84
Rot. Bonds11

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

N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide (PubChem CID 54321501) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide
PubChem CID54321501
Molecular FormulaC29H32ClNO5
Molecular Weight510.03 g/mol
Exact Mass509.20
IUPAC NameN-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC(Cl)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32ClNO5/c1-21(32)31-26-27(34-18-23-13-7-3-8-14-23)25(20-33-17-22-11-5-2-6-12-22)36-29(30)28(26)35-19-24-15-9-4-10-16-24/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29?/m1/s1
InChIKeySRZSGZKWCYUWGS-CTGMQAKPSA-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-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 23730048
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
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
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide (CID 54321501) is N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide is CC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC(Cl)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide?
The InChIKey is SRZSGZKWCYUWGS-CTGMQAKPSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-21(32)31-26-27(34-18-23-13-7-3-8-14-23)25(20-33-17-22-11-5-2-6-12-22)36-29(30)28(26)35-19-24-15-9-4-10-16-24/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29?/m1/s1.
What are the key properties of N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide?
N-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-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-[(3R,4S,5S,6R)-2-chloro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]acetamide is sourced from PubChem (CID 54321501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).