[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate

C25H28BrClO9S — CID 58242634

IUPAC[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate
SMILESCC[C@H]1OC(OC)(c2ccc(Cl)c(C(O)c3ccc(Br)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28BrClO9S/c1-6-18-22(33-12(2)28)23(34-13(3)29)24(35-14(4)30)25(32-5,36-18)15-7-8-17(27)16(11-15)21(31)19-9-10-20(26)37-19/h7-11,18,21-24,31H,6H2,1-5H3/t18-,21?,22-,23+,24-,25?/m1/s1
InChIKeyCJQCCCPVFSVCBO-PRXZQNSISA-N
MW619.91 g/mol
LogP4.65
Rot. Bonds8

About [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate (PubChem CID 58242634) has the molecular formula C25H28BrClO9S and a molecular weight of 619.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate
PubChem CID58242634
Molecular FormulaC25H28BrClO9S
Molecular Weight619.91 g/mol
Exact Mass618.03
IUPAC Name[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate
SMILESCC[C@H]1OC(OC)(c2ccc(Cl)c(C(O)c3ccc(Br)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28BrClO9S/c1-6-18-22(33-12(2)28)23(34-13(3)29)24(35-14(4)30)25(32-5,36-18)15-7-8-17(27)16(11-15)21(31)19-9-10-20(26)37-19/h7-11,18,21-24,31H,6H2,1-5H3/t18-,21?,22-,23+,24-,25?/m1/s1
InChIKeyCJQCCCPVFSVCBO-PRXZQNSISA-N
XLogP4.65
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate (CID 58242634) is [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate is CC[C@H]1OC(OC)(c2ccc(Cl)c(C(O)c3ccc(Br)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate?
The InChIKey is CJQCCCPVFSVCBO-PRXZQNSISA-N. The full InChI is InChI=1S/C25H28BrClO9S/c1-6-18-22(33-12(2)28)23(34-13(3)29)24(35-14(4)30)25(32-5,36-18)15-7-8-17(27)16(11-15)21(31)19-9-10-20(26)37-19/h7-11,18,21-24,31H,6H2,1-5H3/t18-,21?,22-,23+,24-,25?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate?
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate has a molecular weight of 619.91 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 58242634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).