(4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane

C47H62O6 — CID 14609984

IUPAC(4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane
SMILESCC(C)CCCC(C)CCCC1(C)O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C47H62O6/c1-37(2)19-17-20-38(3)21-18-30-47(4)52-45(43(50-33-41-26-13-7-14-27-41)35-48-31-39-22-9-5-10-23-39)46(53-47)44(51-34-42-28-15-8-16-29-42)36-49-32-40-24-11-6-12-25-40/h5-16,22-29,37-38,43-46H,17-21,30-36H2,1-4H3/t38?,43-,44-,45-,46-/m1/s1
InChIKeyROUJLVSBBSSPDR-SDBIKZIJSA-N
MW723.01 g/mol
LogP10.72
Rot. Bonds24

About (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane

(4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane (PubChem CID 14609984) has the molecular formula C47H62O6 and a molecular weight of 723.01 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane
PubChem CID14609984
Molecular FormulaC47H62O6
Molecular Weight723.01 g/mol
Exact Mass722.45
IUPAC Name(4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane
SMILESCC(C)CCCC(C)CCCC1(C)O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C47H62O6/c1-37(2)19-17-20-38(3)21-18-30-47(4)52-45(43(50-33-41-26-13-7-14-27-41)35-48-31-39-22-9-5-10-23-39)46(53-47)44(51-34-42-28-15-8-16-29-42)36-49-32-40-24-11-6-12-25-40/h5-16,22-29,37-38,43-46H,17-21,30-36H2,1-4H3/t38?,43-,44-,45-,46-/m1/s1
InChIKeyROUJLVSBBSSPDR-SDBIKZIJSA-N
XLogP10.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 69191047
1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol
CID 102600615
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
CID 122595271
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(1S,2R,6R,8R,9S)-8-[[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101025697
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane
CID 11089376

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane (CID 14609984) is (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane is CC(C)CCCC(C)CCCC1(C)O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane?
The InChIKey is ROUJLVSBBSSPDR-SDBIKZIJSA-N. The full InChI is InChI=1S/C47H62O6/c1-37(2)19-17-20-38(3)21-18-30-47(4)52-45(43(50-33-41-26-13-7-14-27-41)35-48-31-39-22-9-5-10-23-39)46(53-47)44(51-34-42-28-15-8-16-29-42)36-49-32-40-24-11-6-12-25-40/h5-16,22-29,37-38,43-46H,17-21,30-36H2,1-4H3/t38?,43-,44-,45-,46-/m1/s1.
What are the key properties of (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane?
(4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane has a molecular weight of 723.01 g/mol, XLogP of 10.72, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane is sourced from PubChem (CID 14609984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).