acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol

C30H35NO4 — CID 143157544

IUPACacetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol
SMILESCC#N.CC(C)(O)OC1(C)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H32O4.C2H3N/c1-26(2,29)32-27(3)19-25(30-21-27)20-31-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-2-3/h4-18,25,29H,19-21H2,1-3H3;1H3/t25-,27?;/m0./s1
InChIKeyYMIHPARULPZGEU-DENGTNMUSA-N
MW473.61 g/mol
LogP5.82
Rot. Bonds8

About acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol

acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol (PubChem CID 143157544) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Nameacetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol
PubChem CID143157544
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Nameacetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol
SMILESCC#N.CC(C)(O)OC1(C)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H32O4.C2H3N/c1-26(2,29)32-27(3)19-25(30-21-27)20-31-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-2-3/h4-18,25,29H,19-21H2,1-3H3;1H3/t25-,27?;/m0./s1
InChIKeyYMIHPARULPZGEU-DENGTNMUSA-N
XLogP5.82
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol
CID 143157543
(5R)-3,3-difluoro-5-(trityloxymethyl)oxolan-2-ol
CID 123952191
(2R)-2-methyl-2-(trityloxymethyl)oxirane
CID 167477825
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
(2R,3R)-2-(iodomethyl)-2-methyl-3-(trityloxymethyl)oxirane
CID 102467326
(3Z,5S)-3-(1-iodoethylidene)-5-(trityloxymethyl)oxolan-2-one
CID 102593831
(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-ol
CID 178184681
4-(trityloxymethyl)trioxolane
CID 19758940
(2S,3R,4R)-2-(trityloxymethyl)oxolane-3,4-diol
CID 101240446
2-(trityloxymethyl)oxane-3,4,5-triol
CID 73104798
(3S,5S)-3-hydroxy-5-(trityloxymethyl)oxolan-2-one
CID 15478722

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol?
The IUPAC name of acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol (CID 143157544) is acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol is CC#N.CC(C)(O)OC1(C)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol?
The InChIKey is YMIHPARULPZGEU-DENGTNMUSA-N. The full InChI is InChI=1S/C28H32O4.C2H3N/c1-26(2,29)32-27(3)19-25(30-21-27)20-31-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-2-3/h4-18,25,29H,19-21H2,1-3H3;1H3/t25-,27?;/m0./s1.
What are the key properties of acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol?
acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol has a molecular weight of 473.61 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 143157544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).