(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)

C38H54O15S — CID 161147129

About (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol) (PubChem CID 161147129) has the molecular formula C38H54O15S and a molecular weight of 782.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol).

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)
• PubChem CID: 161147129
• Molecular Formula: C38H54O15S
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.32
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)
• SMILES: C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2C2CC2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H26O5S.2C7H14O5/c25-12-19-21(26)22(27)23(28)24(29-19)18-10-13(5-8-17(18)14-6-7-14)9-16-11-15-3-1-2-4-20(15)30-16;2*1-3-5(9)7(11)6(10)4(2-8)12-3/h1-5,8,10-11,14,19,21-28H,6-7,9,12H2;2*3-11H,2H2,1H3/t19-,21-,22+,23-,24+;2*3-,4+,5-,6+,7+/m100/s1
• InChIKey: UOEXQQCNWYCXST-LQHGEANOSA-N
• XLogP: -1.42
• TPSA: 270.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol) (CID 161147129) is (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol).

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol) is C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2C2CC2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)?

The InChIKey is UOEXQQCNWYCXST-LQHGEANOSA-N. The full InChI is InChI=1S/C24H26O5S.2C7H14O5/c25-12-19-21(26)22(27)23(28)24(29-19)18-10-13(5-8-17(18)14-6-7-14)9-16-11-15-3-1-2-4-20(15)30-16;2*1-3-5(9)7(11)6(10)4(2-8)12-3/h1-5,8,10-11,14,19,21-28H,6-7,9,12H2;2*3-11H,2H2,1H3/t19-,21-,22+,23-,24+;2*3-,4+,5-,6+,7+/m100/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)?

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol) has a molecular weight of 782.90 g/mol, XLogP of -1.42, 7 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol) is sourced from PubChem (CID 161147129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).