(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol

C24H26O5S — CID 78358458

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C24H26O5S/c1-14-7-8-16(24-23(28)22(27)21(26)19(13-25)29-24)11-17(14)12-18-9-10-20(30-18)15-5-3-2-4-6-15/h2-11,19,21-28H,12-13H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyALPBUBXAMCHQTN-ZXGKGEBGSA-N
MW426.53 g/mol
LogP2.83
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 78358458) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID78358458
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C24H26O5S/c1-14-7-8-16(24-23(28)22(27)21(26)19(13-25)29-24)11-17(14)12-18-9-10-20(30-18)15-5-3-2-4-6-15/h2-11,19,21-28H,12-13H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyALPBUBXAMCHQTN-ZXGKGEBGSA-N
XLogP2.83
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 78358458) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccccc2)s1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is ALPBUBXAMCHQTN-ZXGKGEBGSA-N. The full InChI is InChI=1S/C24H26O5S/c1-14-7-8-16(24-23(28)22(27)21(26)19(13-25)29-24)11-17(14)12-18-9-10-20(30-18)15-5-3-2-4-6-15/h2-11,19,21-28H,12-13H2,1H3/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 426.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 78358458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).