(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol

C23H30O5 — CID 11718002

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCC(C)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H30O5/c1-14(2)16-9-7-15(8-10-16)11-17-5-3-4-6-19(17)28-20-12-18(13-24)21(25)23(27)22(20)26/h3-10,14,18,20-27H,11-13H2,1-2H3/t18-,20-,21-,22+,23+/m1/s1
InChIKeyYPTBUFXDOWDOME-FXILAVBZSA-N
MW386.49 g/mol
LogP2.24
Rot. Bonds6

About (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (PubChem CID 11718002) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
PubChem CID11718002
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESCC(C)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H30O5/c1-14(2)16-9-7-15(8-10-16)11-17-5-3-4-6-19(17)28-20-12-18(13-24)21(25)23(27)22(20)26/h3-10,14,18,20-27H,11-13H2,1-2H3/t18-,20-,21-,22+,23+/m1/s1
InChIKeyYPTBUFXDOWDOME-FXILAVBZSA-N
XLogP2.24
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol (CID 11718002) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is CC(C)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
The InChIKey is YPTBUFXDOWDOME-FXILAVBZSA-N. The full InChI is InChI=1S/C23H30O5/c1-14(2)16-9-7-15(8-10-16)11-17-5-3-4-6-19(17)28-20-12-18(13-24)21(25)23(27)22(20)26/h3-10,14,18,20-27H,11-13H2,1-2H3/t18-,20-,21-,22+,23+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol has a molecular weight of 386.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol is sourced from PubChem (CID 11718002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).