[(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate

C18H18BrNO8 — CID 56652448

IUPAC[(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC(C(=O)Nc2ccc(Br)cc2)=C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H18BrNO8/c1-9(21)25-14-8-15(17(24)20-13-6-4-12(19)5-7-13)28-18(27-11(3)23)16(14)26-10(2)22/h4-8,14,16,18H,1-3H3,(H,20,24)/t14-,16+,18+/m0/s1
InChIKeyQBCUFYBLJBQJGH-YXJHDRRASA-N
MW456.25 g/mol
LogP2.05
Rot. Bonds5

About [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate

[(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 56652448) has the molecular formula C18H18BrNO8 and a molecular weight of 456.25 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID56652448
Molecular FormulaC18H18BrNO8
Molecular Weight456.25 g/mol
Exact Mass455.02
IUPAC Name[(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC(C(=O)Nc2ccc(Br)cc2)=C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H18BrNO8/c1-9(21)25-14-8-15(17(24)20-13-6-4-12(19)5-7-13)28-18(27-11(3)23)16(14)26-10(2)22/h4-8,14,16,18H,1-3H3,(H,20,24)/t14-,16+,18+/m0/s1
InChIKeyQBCUFYBLJBQJGH-YXJHDRRASA-N
XLogP2.05
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 112520991
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CID 108894240
N-(4-bromophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625889

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate (CID 56652448) is [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@@H]1OC(C(=O)Nc2ccc(Br)cc2)=C[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is QBCUFYBLJBQJGH-YXJHDRRASA-N. The full InChI is InChI=1S/C18H18BrNO8/c1-9(21)25-14-8-15(17(24)20-13-6-4-12(19)5-7-13)28-18(27-11(3)23)16(14)26-10(2)22/h4-8,14,16,18H,1-3H3,(H,20,24)/t14-,16+,18+/m0/s1.
What are the key properties of [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 456.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,3-diacetyloxy-6-[(4-bromophenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 56652448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).