[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate

C28H29BrO7S — CID 123713381

IUPAC[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(c2cc(Cc3cc4ccccc4s3)c(C)cc2Br)O1
InChIInChI=1S/C28H29BrO7S/c1-15-9-24(29)23(12-20(15)11-22-10-19-7-5-6-8-26(19)37-22)27-28(35-18(4)32)25(34-17(3)31)13-21(36-27)14-33-16(2)30/h5-10,12,21,25,27-28H,11,13-14H2,1-4H3
InChIKeyFTSRBNWIDLTWHQ-UHFFFAOYSA-N
MW589.50 g/mol
LogP5.82
Rot. Bonds7

About [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate (PubChem CID 123713381) has the molecular formula C28H29BrO7S and a molecular weight of 589.50 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate
PubChem CID123713381
Molecular FormulaC28H29BrO7S
Molecular Weight589.50 g/mol
Exact Mass588.08
IUPAC Name[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(c2cc(Cc3cc4ccccc4s3)c(C)cc2Br)O1
InChIInChI=1S/C28H29BrO7S/c1-15-9-24(29)23(12-20(15)11-22-10-19-7-5-6-8-26(19)37-22)27-28(35-18(4)32)25(34-17(3)31)13-21(36-27)14-33-16(2)30/h5-10,12,21,25,27-28H,11,13-14H2,1-4H3
InChIKeyFTSRBNWIDLTWHQ-UHFFFAOYSA-N
XLogP5.82
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate (CID 123713381) is [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate is CC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(c2cc(Cc3cc4ccccc4s3)c(C)cc2Br)O1.
What is the InChIKey of [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate?
The InChIKey is FTSRBNWIDLTWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrO7S/c1-15-9-24(29)23(12-20(15)11-22-10-19-7-5-6-8-26(19)37-22)27-28(35-18(4)32)25(34-17(3)31)13-21(36-27)14-33-16(2)30/h5-10,12,21,25,27-28H,11,13-14H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate?
[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate has a molecular weight of 589.50 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 123713381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).