prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate

C28H29NO5S — CID 6707403

IUPACprop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C28H29NO5S/c1-2-16-32-28(31)29-23-14-12-22(13-15-23)27-33-24(19-35-25-6-4-3-5-7-25)17-26(34-27)21-10-8-20(18-30)9-11-21/h2-15,24,26-27,30H,1,16-19H2,(H,29,31)/t24-,26+,27+/m1/s1
InChIKeyGLLPUJUABBNMPS-STXQHDJLSA-N
MW491.61 g/mol
LogP6.25
Rot. Bonds9

About prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6707403) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID6707403
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Nameprop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C28H29NO5S/c1-2-16-32-28(31)29-23-14-12-22(13-15-23)27-33-24(19-35-25-6-4-3-5-7-25)17-26(34-27)21-10-8-20(18-30)9-11-21/h2-15,24,26-27,30H,1,16-19H2,(H,29,31)/t24-,26+,27+/m1/s1
InChIKeyGLLPUJUABBNMPS-STXQHDJLSA-N
XLogP6.25
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6706794
prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6707969
prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6706395
prop-2-enyl N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6706227
prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6696819
5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672770
prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6699368
prop-2-enyl N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6705260
prop-2-enyl N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6704160
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6672777
prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6707088
prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6706206

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?
The IUPAC name of prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (CID 6707403) is prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?
The InChIKey is GLLPUJUABBNMPS-STXQHDJLSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-2-16-32-28(31)29-23-14-12-22(13-15-23)27-33-24(19-35-25-6-4-3-5-7-25)17-26(34-27)21-10-8-20(18-30)9-11-21/h2-15,24,26-27,30H,1,16-19H2,(H,29,31)/t24-,26+,27+/m1/s1.
What are the key properties of prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?
prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 491.61 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6707403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).