(1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine

C28H30O5S — CID 46919724

IUPAC(1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine
SMILESCOc1ccc(COC[C@H]2O[C@H](Sc3ccc(C)cc3)[C@H]3OCc4ccccc4CO[C@@H]32)cc1
InChIInChI=1S/C28H30O5S/c1-19-7-13-24(14-8-19)34-28-27-26(31-16-21-5-3-4-6-22(21)17-32-27)25(33-28)18-30-15-20-9-11-23(29-2)12-10-20/h3-14,25-28H,15-18H2,1-2H3/t25-,26-,27+,28-/m1/s1
InChIKeyIMPSCUNLPKJIHN-ZZXHUEHTSA-N
MW478.61 g/mol
LogP5.52
Rot. Bonds7

About (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine

(1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine (PubChem CID 46919724) has the molecular formula C28H30O5S and a molecular weight of 478.61 g/mol. Its IUPAC name is (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine.

Molecular Properties

Compound Name(1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine
PubChem CID46919724
Molecular FormulaC28H30O5S
Molecular Weight478.61 g/mol
Exact Mass478.18
IUPAC Name(1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine
SMILESCOc1ccc(COC[C@H]2O[C@H](Sc3ccc(C)cc3)[C@H]3OCc4ccccc4CO[C@@H]32)cc1
InChIInChI=1S/C28H30O5S/c1-19-7-13-24(14-8-19)34-28-27-26(31-16-21-5-3-4-6-22(21)17-32-27)25(33-28)18-30-15-20-9-11-23(29-2)12-10-20/h3-14,25-28H,15-18H2,1-2H3/t25-,26-,27+,28-/m1/s1
InChIKeyIMPSCUNLPKJIHN-ZZXHUEHTSA-N
XLogP5.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde
CID 101352639
(4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163285030
1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
CID 101352641
(2R,4aR,6R,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 124638624
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132537489

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine?
The IUPAC name of (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine (CID 46919724) is (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine.
What is the SMILES notation for (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine?
The canonical SMILES for (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine is COc1ccc(COC[C@H]2O[C@H](Sc3ccc(C)cc3)[C@H]3OCc4ccccc4CO[C@@H]32)cc1.
What is the InChIKey of (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine?
The InChIKey is IMPSCUNLPKJIHN-ZZXHUEHTSA-N. The full InChI is InChI=1S/C28H30O5S/c1-19-7-13-24(14-8-19)34-28-27-26(31-16-21-5-3-4-6-22(21)17-32-27)25(33-28)18-30-15-20-9-11-23(29-2)12-10-20/h3-14,25-28H,15-18H2,1-2H3/t25-,26-,27+,28-/m1/s1.
What are the key properties of (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine?
(1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine has a molecular weight of 478.61 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,11aR)-1-[(4-methoxyphenyl)methoxymethyl]-3-(4-methylphenyl)sulfanyl-1,3,3a,5,10,11a-hexahydrofuro[3,4-c][2,5]benzodioxocine is sourced from PubChem (CID 46919724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).