(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane

C40H48O4 — CID 102077008

IUPAC(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
SMILESC[C@H]1[C@H]([C@H](C)CCCOCc2ccccc2)OC(C)(C)O[C@H]1CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48O4/c1-31(18-17-28-41-30-33-19-9-5-10-20-33)38-32(2)37(43-39(3,4)44-38)27-29-42-40(34-21-11-6-12-22-34,35-23-13-7-14-24-35)36-25-15-8-16-26-36/h5-16,19-26,31-32,37-38H,17-18,27-30H2,1-4H3/t31-,32-,37+,38+/m1/s1
InChIKeyCCXQZRLJMDMTSZ-RGXXHLTKSA-N
MW592.82 g/mol
LogP9.17
Rot. Bonds14

About (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane

(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane (PubChem CID 102077008) has the molecular formula C40H48O4 and a molecular weight of 592.82 g/mol. Its IUPAC name is (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
PubChem CID102077008
Molecular FormulaC40H48O4
Molecular Weight592.82 g/mol
Exact Mass592.36
IUPAC Name(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
SMILESC[C@H]1[C@H]([C@H](C)CCCOCc2ccccc2)OC(C)(C)O[C@H]1CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48O4/c1-31(18-17-28-41-30-33-19-9-5-10-20-33)38-32(2)37(43-39(3,4)44-38)27-29-42-40(34-21-11-6-12-22-34,35-23-13-7-14-24-35)36-25-15-8-16-26-36/h5-16,19-26,31-32,37-38H,17-18,27-30H2,1-4H3/t31-,32-,37+,38+/m1/s1
InChIKeyCCXQZRLJMDMTSZ-RGXXHLTKSA-N
XLogP9.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
CID 10384885
[diphenyl(2-phenylmethoxyethoxy)methyl]benzene
CID 99938038
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(R)-[(4R,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]-phenylmethanol
CID 24854395
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane
CID 101258879
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
(2S,3R,4R,8R,9S,10S)-8-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-12-phenylmethoxy-3,10-bis(triethylsilyloxy)-1-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trityloxypropan-2-yl]-1,3-dioxan-4-yl]dodecan-6-one
CID 11094415
(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane
CID 11089376
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
CID 10426992

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane?
The IUPAC name of (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane (CID 102077008) is (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane.
What is the SMILES notation for (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane?
The canonical SMILES for (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane is C[C@H]1[C@H]([C@H](C)CCCOCc2ccccc2)OC(C)(C)O[C@H]1CCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane?
The InChIKey is CCXQZRLJMDMTSZ-RGXXHLTKSA-N. The full InChI is InChI=1S/C40H48O4/c1-31(18-17-28-41-30-33-19-9-5-10-20-33)38-32(2)37(43-39(3,4)44-38)27-29-42-40(34-21-11-6-12-22-34,35-23-13-7-14-24-35)36-25-15-8-16-26-36/h5-16,19-26,31-32,37-38H,17-18,27-30H2,1-4H3/t31-,32-,37+,38+/m1/s1.
What are the key properties of (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane?
(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane has a molecular weight of 592.82 g/mol, XLogP of 9.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane is sourced from PubChem (CID 102077008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).