(2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane

C27H28N2O4 — CID 14408987

IUPAC(2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
SMILES[N-]=[N+]=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28N2O4/c28-29-16-24-26(31-18-22-12-6-2-7-13-22)27(32-19-23-14-8-3-9-15-23)25(33-24)20-30-17-21-10-4-1-5-11-21/h1-16,24-27H,17-20H2/t24-,25+,26-,27+/m0/s1
InChIKeyKGRQHCDQBVXTMC-YYGZZXRFSA-N
MW444.53 g/mol
LogP4.44
Rot. Bonds11

About (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane

(2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane (PubChem CID 14408987) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
PubChem CID14408987
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
SMILES[N-]=[N+]=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28N2O4/c28-29-16-24-26(31-18-22-12-6-2-7-13-22)27(32-19-23-14-8-3-9-15-23)25(33-24)20-30-17-21-10-4-1-5-11-21/h1-16,24-27H,17-20H2/t24-,25+,26-,27+/m0/s1
InChIKeyKGRQHCDQBVXTMC-YYGZZXRFSA-N
XLogP4.44
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 15374284
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146
methyl N'-[(3E)-4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]buta-1,3-dien-2-yl]-N-(2-fluoropropylidene)carbamimidate
CID 173893150
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 53945296
(2R,3R,4R,5R)-2-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10432172
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4R,5E)-5-hydroxyimino-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 11750908
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 14035476
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 14035477
(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentan-1-ol
CID 14309454
1,3-Bis(phenylmethoxy)propan-2-yl 2-diazoacetate
CID 73099147
(2R,3R,4S,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 102387288

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
The IUPAC name of (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane (CID 14408987) is (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane.
What is the SMILES notation for (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
The canonical SMILES for (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane is [N-]=[N+]=C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
The InChIKey is KGRQHCDQBVXTMC-YYGZZXRFSA-N. The full InChI is InChI=1S/C27H28N2O4/c28-29-16-24-26(31-18-22-12-6-2-7-13-22)27(32-19-23-14-8-3-9-15-23)25(33-24)20-30-17-21-10-4-1-5-11-21/h1-16,24-27H,17-20H2/t24-,25+,26-,27+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
(2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane has a molecular weight of 444.53 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(diazomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane is sourced from PubChem (CID 14408987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).