6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine

C38H40O4S — CID 144801656

IUPAC6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine
SMILESc1ccc(COC[C@@H]2C[C@H](OCc3ccccc3)C[C@H](c3ccc(C4CC4)c(Cc4ccc5c(c4)OCCO5)c3)S2)cc1
InChIInChI=1S/C38H40O4S/c1-3-7-27(8-4-1)24-39-26-34-22-33(42-25-28-9-5-2-6-10-28)23-38(43-34)31-14-15-35(30-12-13-30)32(21-31)19-29-11-16-36-37(20-29)41-18-17-40-36/h1-11,14-16,20-21,30,33-34,38H,12-13,17-19,22-26H2/t33-,34-,38+/m0/s1
InChIKeyKVYKLIHJAMFXEE-PMJNZQNSSA-N
MW592.80 g/mol
LogP8.66
Rot. Bonds11

About 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine

6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 144801656) has the molecular formula C38H40O4S and a molecular weight of 592.80 g/mol. Its IUPAC name is 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID144801656
Molecular FormulaC38H40O4S
Molecular Weight592.80 g/mol
Exact Mass592.26
IUPAC Name6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine
SMILESc1ccc(COC[C@@H]2C[C@H](OCc3ccccc3)C[C@H](c3ccc(C4CC4)c(Cc4ccc5c(c4)OCCO5)c3)S2)cc1
InChIInChI=1S/C38H40O4S/c1-3-7-27(8-4-1)24-39-26-34-22-33(42-25-28-9-5-2-6-10-28)23-38(43-34)31-14-15-35(30-12-13-30)32(21-31)19-29-11-16-36-37(20-29)41-18-17-40-36/h1-11,14-16,20-21,30,33-34,38H,12-13,17-19,22-26H2/t33-,34-,38+/m0/s1
InChIKeyKVYKLIHJAMFXEE-PMJNZQNSSA-N
XLogP8.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

(2S,3R,4R,5 S,6R)-2-(4-cyclopropyl-3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-thiopyran-3,4,5-triol
CID 117946665
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 117946673
5,8,15,18,25,28-Hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 11988952
2,3,6,7,10,11-Pentabutoxytriphenylene
CID 132279587
2-[3-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(2,2,2-trifluoroethylsulfanyl)oxan-4-ol
CID 144458428
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 170242320
2,3,6,7-Tetrakis(hexyloxy)triphenylene
CID 71353857
(31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene
CID 25023240
(27Z)-3,21-bis(3,4-dihexoxyphenyl)octacyclo[27.2.2.223,26.110,14.02,11.04,9.013,22.015,20]hexatriaconta-1(31),2,4,6,8,10(36),11,13,15,17,19,21,23(35),24,26(34),27,29,32-octadecaene
CID 25023302
2,3,6,7,10-Pentakis(pentyloxy)-11-[(prop-2-en-1-yl)oxy]triphenylene
CID 71441258
9,10-Bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene
CID 91359949

Frequently Asked Questions

What is the IUPAC name of 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine (CID 144801656) is 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine is c1ccc(COC[C@@H]2C[C@H](OCc3ccccc3)C[C@H](c3ccc(C4CC4)c(Cc4ccc5c(c4)OCCO5)c3)S2)cc1.
What is the InChIKey of 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is KVYKLIHJAMFXEE-PMJNZQNSSA-N. The full InChI is InChI=1S/C38H40O4S/c1-3-7-27(8-4-1)24-39-26-34-22-33(42-25-28-9-5-2-6-10-28)23-38(43-34)31-14-15-35(30-12-13-30)32(21-31)19-29-11-16-36-37(20-29)41-18-17-40-36/h1-11,14-16,20-21,30,33-34,38H,12-13,17-19,22-26H2/t33-,34-,38+/m0/s1.
What are the key properties of 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 592.80 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyclopropyl-5-[(2R,4R,6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 144801656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).