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

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

prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6700047) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID	6700047
Molecular Formula	C24H27N5O5S
Molecular Weight	497.58 g/mol
Exact Mass	497.17
IUPAC Name	prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
SMILES	C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nnnn3C)C[C@@H](c3ccc(CO)cc3)O2)c1
InChI	InChI=1S/C24H27N5O5S/c1-3-11-32-24(31)25-19-6-4-5-18(12-19)22-33-20(15-35-23-26-27-28-29(23)2)13-21(34-22)17-9-7-16(14-30)8-10-17/h3-10,12,20-22,30H,1,11,13-15H2,2H3,(H,25,31)/t20-,21+,22+/m1/s1
InChIKey	IIVJVTAFFFYWNX-FSSWDIPSSA-N
XLogP	3.77
TPSA	120.62 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 6700047) is prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nnnn3C)C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is IIVJVTAFFFYWNX-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-3-11-32-24(31)25-19-6-4-5-18(12-19)22-33-20(15-35-23-26-27-28-29(23)2)13-21(34-22)17-9-7-16(14-30)8-10-17/h3-10,12,20-22,30H,1,11,13-15H2,2H3,(H,25,31)/t20-,21+,22+/m1/s1.

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

prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 497.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6700047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).