(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol

C33H34O4 — CID 23657649

IUPAC(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol
SMILESC=CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H34O4/c1-4-14-26(32(34)25-21-22-30(35-2)31(23-25)36-3)24-37-33(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h4-13,15-23,26,32,34H,1,14,24H2,2-3H3/t26-,32-/m0/s1
InChIKeyQMXLCYDYLRDHFH-IEWVHIKDSA-N
MW494.63 g/mol
LogP6.94
Rot. Bonds12

About (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol (PubChem CID 23657649) has the molecular formula C33H34O4 and a molecular weight of 494.63 g/mol. Its IUPAC name is (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol
PubChem CID23657649
Molecular FormulaC33H34O4
Molecular Weight494.63 g/mol
Exact Mass494.25
IUPAC Name(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol
SMILESC=CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H34O4/c1-4-14-26(32(34)25-21-22-30(35-2)31(23-25)36-3)24-37-33(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h4-13,15-23,26,32,34H,1,14,24H2,2-3H3/t26-,32-/m0/s1
InChIKeyQMXLCYDYLRDHFH-IEWVHIKDSA-N
XLogP6.94
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-2-methylpent-4-enoxy]-diphenylmethyl]benzene
CID 178116138
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one
CID 101138995
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
(E,1R,2R)-1,5-bis(3,4-dimethoxyphenyl)-2-(methoxymethyl)pent-4-en-1-ol
CID 102287543
(1R,2S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylpent-4-en-1-ol
CID 46197064
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
3-amino-1-(3,4-dimethoxyphenyl)-2-phenylpropan-1-ol
CID 65186149
(2R,4R)-2-prop-2-enyl-5-trityloxypentane-1,4-diol
CID 45033911
1-prop-2-enoxy-3-trityloxypropan-2-ol
CID 3540668
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 14123326
1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 159731086

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol?
The IUPAC name of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol (CID 23657649) is (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol.
What is the SMILES notation for (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol?
The canonical SMILES for (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol is C=CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol?
The InChIKey is QMXLCYDYLRDHFH-IEWVHIKDSA-N. The full InChI is InChI=1S/C33H34O4/c1-4-14-26(32(34)25-21-22-30(35-2)31(23-25)36-3)24-37-33(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h4-13,15-23,26,32,34H,1,14,24H2,2-3H3/t26-,32-/m0/s1.
What are the key properties of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol?
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol has a molecular weight of 494.63 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol is sourced from PubChem (CID 23657649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).