(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one

C27H29NO4 — CID 102444690

IUPAC(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one
SMILESO=C1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1
InChIInChI=1S/C27H29NO4/c29-26-16-25(31-18-22-12-6-2-7-13-22)27(32-19-23-14-8-3-9-15-23)24(28-26)20-30-17-21-10-4-1-5-11-21/h1-15,24-25,27H,16-20H2,(H,28,29)/t24-,25+,27+/m0/s1
InChIKeyVMFVCOWWAFAPKK-ZWEKWIFMSA-N
MW431.53 g/mol
LogP4.26
Rot. Bonds10

About (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one

(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one (PubChem CID 102444690) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one
PubChem CID102444690
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one
SMILESO=C1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1
InChIInChI=1S/C27H29NO4/c29-26-16-25(31-18-22-12-6-2-7-13-22)27(32-19-23-14-8-3-9-15-23)24(28-26)20-30-17-21-10-4-1-5-11-21/h1-15,24-25,27H,16-20H2,(H,28,29)/t24-,25+,27+/m0/s1
InChIKeyVMFVCOWWAFAPKK-ZWEKWIFMSA-N
XLogP4.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 46783615
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(5S,6R)-6-methyl-5-phenylmethoxypiperidin-2-one
CID 44550895
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(2S,3S,4R,5R,6S)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
CID 11215002
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
(4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-phenylmethoxypyrrolidin-2-one
CID 53253787
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
4-(phenylmethoxymethyl)pyrrolidin-2-one
CID 105457555
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one?
The IUPAC name of (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one (CID 102444690) is (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one.
What is the SMILES notation for (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one?
The canonical SMILES for (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one is O=C1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1.
What is the InChIKey of (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one?
The InChIKey is VMFVCOWWAFAPKK-ZWEKWIFMSA-N. The full InChI is InChI=1S/C27H29NO4/c29-26-16-25(31-18-22-12-6-2-7-13-22)27(32-19-23-14-8-3-9-15-23)24(28-26)20-30-17-21-10-4-1-5-11-21/h1-15,24-25,27H,16-20H2,(H,28,29)/t24-,25+,27+/m0/s1.
What are the key properties of (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one?
(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one has a molecular weight of 431.53 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one is sourced from PubChem (CID 102444690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).