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

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

prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6707969) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID	6707969
Molecular Formula	C30H32N2O6S
Molecular Weight	548.66 g/mol
Exact Mass	548.20
IUPAC Name	prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
SMILES	C=CCOC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccc(NC(C)=O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChI	InChI=1S/C30H32N2O6S/c1-3-16-36-30(35)32-25-10-8-23(9-11-25)29-37-26(17-28(38-29)22-6-4-21(18-33)5-7-22)19-39-27-14-12-24(13-15-27)31-20(2)34/h3-15,26,28-29,33H,1,16-19H2,2H3,(H,31,34)(H,32,35)/t26-,28+,29+/m1/s1
InChIKey	RKBLCXNZMWGULB-FGUUHEIUSA-N
XLogP	6.21
TPSA	106.12 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
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-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate?

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

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

The canonical SMILES for prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccc(NC(C)=O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is RKBLCXNZMWGULB-FGUUHEIUSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-3-16-36-30(35)32-25-10-8-23(9-11-25)29-37-26(17-28(38-29)22-6-4-21(18-33)5-7-22)19-39-27-14-12-24(13-15-27)31-20(2)34/h3-15,26,28-29,33H,1,16-19H2,2H3,(H,31,34)(H,32,35)/t26-,28+,29+/m1/s1.

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

prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 548.66 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6707969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).