(3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one

C37H34O4 — CID 10578419

IUPAC(3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one
SMILESO=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H34O4/c38-35(36(40-27-31-18-8-2-9-19-31)29-39-26-30-16-6-1-7-17-30)28-41-37(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,36H,26-29H2/t36-/m0/s1
InChIKeyGFDNBPCEFQTINI-BHVANESWSA-N
MW542.68 g/mol
LogP7.37
Rot. Bonds14

About (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one

(3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one (PubChem CID 10578419) has the molecular formula C37H34O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one.

Molecular Properties

Compound Name(3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one
PubChem CID10578419
Molecular FormulaC37H34O4
Molecular Weight542.68 g/mol
Exact Mass542.25
IUPAC Name(3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one
SMILESO=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H34O4/c38-35(36(40-27-31-18-8-2-9-19-31)29-39-26-30-16-6-1-7-17-30)28-41-37(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,36H,26-29H2/t36-/m0/s1
InChIKeyGFDNBPCEFQTINI-BHVANESWSA-N
XLogP7.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
[diphenyl(2-phenylmethoxyethoxy)methyl]benzene
CID 99938038
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
2-phenylmethoxy-3-trityloxypropan-1-olate
CID 140661134
(1-phenylmethoxy-3-trityloxypropan-2-yl) methanesulfonate
CID 86650226
[(2R,3R,4S)-4-azido-2,5-bis(phenylmethoxy)-1-trityloxypentan-3-yl]oxymethylbenzene
CID 10996058
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 174753474
2-bromo-3-phenylmethoxypropanoyl chloride
CID 154663472
methyl 2-methoxy-3-trityloxypropanoate
CID 14162189
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one?
The IUPAC name of (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one (CID 10578419) is (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one.
What is the SMILES notation for (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one?
The canonical SMILES for (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one is O=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one?
The InChIKey is GFDNBPCEFQTINI-BHVANESWSA-N. The full InChI is InChI=1S/C37H34O4/c38-35(36(40-27-31-18-8-2-9-19-31)29-39-26-30-16-6-1-7-17-30)28-41-37(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,36H,26-29H2/t36-/m0/s1.
What are the key properties of (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one?
(3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one has a molecular weight of 542.68 g/mol, XLogP of 7.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-bis(phenylmethoxy)-1-trityloxybutan-2-one is sourced from PubChem (CID 10578419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).