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

C30H31FO10S — CID 68588258

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H31FO10S/c1-16(32)37-15-25-27(38-17(2)33)28(39-18(3)34)29(40-19(4)35)30(36-5,41-25)22-10-11-24(31)21(12-22)14-23-13-20-8-6-7-9-26(20)42-23/h6-13,25,27-29H,14-15H2,1-5H3/t25-,27-,28+,29-,30+/m1/s1
InChIKeyOMIKBHRRNAGWSG-TWZZTNFBSA-N
MW602.63 g/mol
LogP4.19
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 68588258) has the molecular formula C30H31FO10S and a molecular weight of 602.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate
PubChem CID68588258
Molecular FormulaC30H31FO10S
Molecular Weight602.63 g/mol
Exact Mass602.16
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H31FO10S/c1-16(32)37-15-25-27(38-17(2)33)28(39-18(3)34)29(40-19(4)35)30(36-5,41-25)22-10-11-24(31)21(12-22)14-23-13-20-8-6-7-9-26(20)42-23/h6-13,25,27-29H,14-15H2,1-5H3/t25-,27-,28+,29-,30+/m1/s1
InChIKeyOMIKBHRRNAGWSG-TWZZTNFBSA-N
XLogP4.19
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate (CID 68588258) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate is CO[C@@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is OMIKBHRRNAGWSG-TWZZTNFBSA-N. The full InChI is InChI=1S/C30H31FO10S/c1-16(32)37-15-25-27(38-17(2)33)28(39-18(3)34)29(40-19(4)35)30(36-5,41-25)22-10-11-24(31)21(12-22)14-23-13-20-8-6-7-9-26(20)42-23/h6-13,25,27-29H,14-15H2,1-5H3/t25-,27-,28+,29-,30+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 602.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 68588258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).