(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol

C39H52O4 — CID 56954451

IUPAC(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
SMILESCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H52O4/c1-4-5-6-7-8-9-10-11-12-13-23-30-36-37(43-38(2,3)42-36)35(40)31-41-39(32-24-17-14-18-25-32,33-26-19-15-20-27-33)34-28-21-16-22-29-34/h14-30,35-37,40H,4-13,31H2,1-3H3/b30-23+/t35-,36-,37+/m1/s1
InChIKeyZOGPHJWNTSHXBO-OAVDTWJNSA-N
MW584.84 g/mol
LogP9.35
Rot. Bonds18

About (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol

(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol (PubChem CID 56954451) has the molecular formula C39H52O4 and a molecular weight of 584.84 g/mol. Its IUPAC name is (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol.

Molecular Properties

Compound Name(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
PubChem CID56954451
Molecular FormulaC39H52O4
Molecular Weight584.84 g/mol
Exact Mass584.39
IUPAC Name(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
SMILESCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H52O4/c1-4-5-6-7-8-9-10-11-12-13-23-30-36-37(43-38(2,3)42-36)35(40)31-41-39(32-24-17-14-18-25-32,33-26-19-15-20-27-33)34-28-21-16-22-29-34/h14-30,35-37,40H,4-13,31H2,1-3H3/b30-23+/t35-,36-,37+/m1/s1
InChIKeyZOGPHJWNTSHXBO-OAVDTWJNSA-N
XLogP9.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 90414139
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25138429
(1R)-1-[(4R,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 132576023
(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 134931381
(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 10863867
(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10837656
(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631148
(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
CID 54480434
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
1-trityloxyoctadecan-2-ol
CID 10436974

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The IUPAC name of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol (CID 56954451) is (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol.
What is the SMILES notation for (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The canonical SMILES for (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol is CCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The InChIKey is ZOGPHJWNTSHXBO-OAVDTWJNSA-N. The full InChI is InChI=1S/C39H52O4/c1-4-5-6-7-8-9-10-11-12-13-23-30-36-37(43-38(2,3)42-36)35(40)31-41-39(32-24-17-14-18-25-32,33-26-19-15-20-27-33)34-28-21-16-22-29-34/h14-30,35-37,40H,4-13,31H2,1-3H3/b30-23+/t35-,36-,37+/m1/s1.
What are the key properties of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol?
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol has a molecular weight of 584.84 g/mol, XLogP of 9.35, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol is sourced from PubChem (CID 56954451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).