prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate

About prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6681869) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID	6681869
Molecular Formula	C27H34N2O6
Molecular Weight	482.58 g/mol
Exact Mass	482.24
IUPAC Name	prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
SMILES	C=CCOC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCOCC3)O2)c1
InChI	InChI=1S/C27H34N2O6/c1-3-13-33-27(31)28-23-6-4-5-22(16-23)26-34-24(17-29-11-14-32-15-12-29)19(2)25(35-26)21-9-7-20(18-30)8-10-21/h3-10,16,19,24-26,30H,1,11-15,17-18H2,2H3,(H,28,31)/t19-,24+,25?,26+/m0/s1
InChIKey	MNAXIAITHOTQPK-WNTMNBBVSA-N
XLogP	4.04
TPSA	89.49 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (CID 6681869) is prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCOCC3)O2)c1.

What is the InChIKey of prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is MNAXIAITHOTQPK-WNTMNBBVSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-3-13-33-27(31)28-23-6-4-5-22(16-23)26-34-24(17-29-11-14-32-15-12-29)19(2)25(35-26)21-9-7-20(18-30)8-10-21/h3-10,16,19,24-26,30H,1,11-15,17-18H2,2H3,(H,28,31)/t19-,24+,25?,26+/m0/s1.

What are the key properties of prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6681869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).