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

C33H35NO4S — CID 6684211

IUPAC[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOc1ccccc1SC[C@H]1O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C33H35NO4S/c1-22-30(21-39-31-9-4-3-8-29(31)36-2)37-33(38-32(22)26-12-10-23(20-35)11-13-26)27-16-14-25(15-17-27)28-7-5-6-24(18-28)19-34/h3-18,22,30,32-33,35H,19-21,34H2,1-2H3/t22-,30+,32?,33+/m0/s1
InChIKeyOKPOOMCBTPVYJT-QFNRCRQZSA-N
MW541.71 g/mol
LogP6.90
Rot. Bonds9

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

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6684211) has the molecular formula C33H35NO4S and a molecular weight of 541.71 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]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-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6684211
Molecular FormulaC33H35NO4S
Molecular Weight541.71 g/mol
Exact Mass541.23
IUPAC Name[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOc1ccccc1SC[C@H]1O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C33H35NO4S/c1-22-30(21-39-31-9-4-3-8-29(31)36-2)37-33(38-32(22)26-12-10-23(20-35)11-13-26)27-16-14-25(15-17-27)28-7-5-6-24(18-28)19-34/h3-18,22,30,32-33,35H,19-21,34H2,1-2H3/t22-,30+,32?,33+/m0/s1
InChIKeyOKPOOMCBTPVYJT-QFNRCRQZSA-N
XLogP6.90
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684188
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
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6685819
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6687198
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6685359
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
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
[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6682650
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
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
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
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3350710

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]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-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6684211) is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]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-[3-(aminomethyl)phenyl]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-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is COc1ccccc1SC[C@H]1O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C.
What is the InChIKey of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is OKPOOMCBTPVYJT-QFNRCRQZSA-N. The full InChI is InChI=1S/C33H35NO4S/c1-22-30(21-39-31-9-4-3-8-29(31)36-2)37-33(38-32(22)26-12-10-23(20-35)11-13-26)27-16-14-25(15-17-27)28-7-5-6-24(18-28)19-34/h3-18,22,30,32-33,35H,19-21,34H2,1-2H3/t22-,30+,32?,33+/m0/s1.
What are the key properties of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 541.71 g/mol, XLogP of 6.90, 9 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-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6684211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).