(2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one

C25H30O6 — CID 70887948

IUPAC(2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one
SMILESCc1ccc([C@@H]2O[C@H](CO)C(=O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2(O)CCCC2)cc1
InChIInChI=1S/C25H30O6/c1-15-4-7-17(24-23(29)22(28)21(27)20(14-26)31-24)13-18(15)12-16-5-8-19(9-6-16)25(30)10-2-3-11-25/h4-9,13,20,22-24,26,28-30H,2-3,10-12,14H2,1H3/t20-,22+,23-,24+/m1/s1
InChIKeyAHWSUEGJYOTYSI-ONTLXTELSA-N
MW426.51 g/mol
LogP2.07
Rot. Bonds5

About (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one

(2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one (PubChem CID 70887948) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one
PubChem CID70887948
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one
SMILESCc1ccc([C@@H]2O[C@H](CO)C(=O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2(O)CCCC2)cc1
InChIInChI=1S/C25H30O6/c1-15-4-7-17(24-23(29)22(28)21(27)20(14-26)31-24)13-18(15)12-16-5-8-19(9-6-16)25(30)10-2-3-11-25/h4-9,13,20,22-24,26,28-30H,2-3,10-12,14H2,1H3/t20-,22+,23-,24+/m1/s1
InChIKeyAHWSUEGJYOTYSI-ONTLXTELSA-N
XLogP2.07
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one (CID 70887948) is (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one is Cc1ccc([C@@H]2O[C@H](CO)C(=O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2(O)CCCC2)cc1.
What is the InChIKey of (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one?
The InChIKey is AHWSUEGJYOTYSI-ONTLXTELSA-N. The full InChI is InChI=1S/C25H30O6/c1-15-4-7-17(24-23(29)22(28)21(27)20(14-26)31-24)13-18(15)12-16-5-8-19(9-6-16)25(30)10-2-3-11-25/h4-9,13,20,22-24,26,28-30H,2-3,10-12,14H2,1H3/t20-,22+,23-,24+/m1/s1.
What are the key properties of (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one?
(2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one has a molecular weight of 426.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-4,5-dihydroxy-6-[3-[[4-(1-hydroxycyclopentyl)phenyl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 70887948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).