[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C27H31NO4S — CID 6684188

IUPAC[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOc1ccccc1SC[C@H]1O[C@@H](c2ccc(CN)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C27H31NO4S/c1-18-24(17-33-25-6-4-3-5-23(25)30-2)31-27(22-13-7-19(15-28)8-14-22)32-26(18)21-11-9-20(16-29)10-12-21/h3-14,18,24,26-27,29H,15-17,28H2,1-2H3/t18-,24+,26?,27+/m0/s1
InChIKeyVDKAXLGZUKXQET-XMGOJMRSSA-N
MW465.62 g/mol
LogP5.23
Rot. Bonds8

About [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6684188) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6684188
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOc1ccccc1SC[C@H]1O[C@@H](c2ccc(CN)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C27H31NO4S/c1-18-24(17-33-25-6-4-3-5-23(25)30-2)31-27(22-13-7-19(15-28)8-14-22)32-26(18)21-11-9-20(16-29)10-12-21/h3-14,18,24,26-27,29H,15-17,28H2,1-2H3/t18-,24+,26?,27+/m0/s1
InChIKeyVDKAXLGZUKXQET-XMGOJMRSSA-N
XLogP5.23
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684211
1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6684205
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6689935
4-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6684200
1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3426720
6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 4583030
prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 4284890
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 3618428
ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6684252
5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6684224
benzyl N-[1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6705626
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6683728

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6684188) is [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is COc1ccccc1SC[C@H]1O[C@@H](c2ccc(CN)cc2)OC(c2ccc(CO)cc2)[C@H]1C.
What is the InChIKey of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is VDKAXLGZUKXQET-XMGOJMRSSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-18-24(17-33-25-6-4-3-5-23(25)30-2)31-27(22-13-7-19(15-28)8-14-22)32-26(18)21-11-9-20(16-29)10-12-21/h3-14,18,24,26-27,29H,15-17,28H2,1-2H3/t18-,24+,26?,27+/m0/s1.
What are the key properties of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 465.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6684188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).