acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol

C31H39NO4 — CID 143157543

IUPACacetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol
SMILESCC#N.CC(C)(O)O.CC1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1C
InChIInChI=1S/C26H28O2.C3H8O2.C2H3N/c1-20-18-25(28-21(20)2)19-27-26(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;1-3(2,4)5;1-2-3/h3-17,20-21,25H,18-19H2,1-2H3;4-5H,1-2H3;1H3/t20?,21?,25-;;/m0../s1
InChIKeyHCMUZPVUWLIXPC-HWSODIJSSA-N
MW489.66 g/mol
LogP6.05
Rot. Bonds6

About acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol

acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol (PubChem CID 143157543) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol.

Molecular Properties

Compound Nameacetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol
PubChem CID143157543
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Nameacetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol
SMILESCC#N.CC(C)(O)O.CC1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1C
InChIInChI=1S/C26H28O2.C3H8O2.C2H3N/c1-20-18-25(28-21(20)2)19-27-26(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;1-3(2,4)5;1-2-3/h3-17,20-21,25H,18-19H2,1-2H3;4-5H,1-2H3;1H3/t20?,21?,25-;;/m0../s1
InChIKeyHCMUZPVUWLIXPC-HWSODIJSSA-N
XLogP6.05
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
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'}

Analyze acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetonitrile;2-[(5S)-3-methyl-5-(trityloxymethyl)oxolan-3-yl]oxypropan-2-ol
CID 143157544
(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-ol
CID 178184681
(2S,3S,5S)-3-fluoro-5-(trityloxymethyl)oxolan-2-ol
CID 14859660
7-[(2R,5S)-3-methyl-5-(trityloxymethyl)oxolan-2-yl]furo[3,2-d]pyrimidin-4-amine;propane-2,2-diol
CID 143157560
[(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 178184680
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
(2S,3S,5R,6S)-2-methoxy-3,5-dimethyl-6-(trityloxymethyl)oxane
CID 134878021
(E)-3-methyl-1-[(2R,3R,5R)-3-prop-1-en-2-yl-5-(trityloxymethyl)oxolan-2-yl]pent-3-en-2-ol
CID 10838517
(2S,4S,5R)-5-(trityloxymethyl)oxolane-2,4-diol
CID 171126516
(1S,2R,3R,4S)-3,4-dihydroxy-2-(trityloxymethyl)cyclopentane-1-carbonitrile
CID 53349932
(3S,5S)-3-hydroxy-5-(trityloxymethyl)oxolan-2-one
CID 15478722
(5R)-3,3-difluoro-5-(trityloxymethyl)oxolan-2-ol
CID 123952191

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol?
The IUPAC name of acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol (CID 143157543) is acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol.
What is the SMILES notation for acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol?
The canonical SMILES for acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol is CC#N.CC(C)(O)O.CC1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1C.
What is the InChIKey of acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol?
The InChIKey is HCMUZPVUWLIXPC-HWSODIJSSA-N. The full InChI is InChI=1S/C26H28O2.C3H8O2.C2H3N/c1-20-18-25(28-21(20)2)19-27-26(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;1-3(2,4)5;1-2-3/h3-17,20-21,25H,18-19H2,1-2H3;4-5H,1-2H3;1H3/t20?,21?,25-;;/m0../s1.
What are the key properties of acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol?
acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol has a molecular weight of 489.66 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol is sourced from PubChem (CID 143157543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).