[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate

C29H29FO9S — CID 68587601

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29FO9S/c1-15(31)35-14-24-27(36-16(2)32)29(38-18(4)34)28(37-17(3)33)26(39-24)20-9-10-23(30)21(11-20)13-22-12-19-7-5-6-8-25(19)40-22/h5-12,24,26-29H,13-14H2,1-4H3/t24-,26+,27-,28+,29+/m1/s1
InChIKeyOJQLKUIXSZUMPR-GLOKNNJPSA-N
MW572.61 g/mol
LogP4.43
Rot. Bonds8

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate (PubChem CID 68587601) has the molecular formula C29H29FO9S and a molecular weight of 572.61 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate
PubChem CID68587601
Molecular FormulaC29H29FO9S
Molecular Weight572.61 g/mol
Exact Mass572.15
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29FO9S/c1-15(31)35-14-24-27(36-16(2)32)29(38-18(4)34)28(37-17(3)33)26(39-24)20-9-10-23(30)21(11-20)13-22-12-19-7-5-6-8-25(19)40-22/h5-12,24,26-29H,13-14H2,1-4H3/t24-,26+,27-,28+,29+/m1/s1
InChIKeyOJQLKUIXSZUMPR-GLOKNNJPSA-N
XLogP4.43
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate (CID 68587601) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate?
The InChIKey is OJQLKUIXSZUMPR-GLOKNNJPSA-N. The full InChI is InChI=1S/C29H29FO9S/c1-15(31)35-14-24-27(36-16(2)32)29(38-18(4)34)28(37-17(3)33)26(39-24)20-9-10-23(30)21(11-20)13-22-12-19-7-5-6-8-25(19)40-22/h5-12,24,26-29H,13-14H2,1-4H3/t24-,26+,27-,28+,29+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate has a molecular weight of 572.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68587601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).