(1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C24H32O5 — CID 11553111

IUPAC(1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H32O5/c1-3-15-5-7-16(8-6-15)11-17-9-10-21(29-4-2)19(12-17)20-13-18(14-25)22(26)24(28)23(20)27/h5-10,12,18,20,22-28H,3-4,11,13-14H2,1-2H3/t18-,20+,22-,23+,24+/m1/s1
InChIKeyOODHRJXTEITBEQ-JQGGBATGSA-N
MW400.52 g/mol
LogP2.42
Rot. Bonds7

About (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11553111) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11553111
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H32O5/c1-3-15-5-7-16(8-6-15)11-17-9-10-21(29-4-2)19(12-17)20-13-18(14-25)22(26)24(28)23(20)27/h5-10,12,18,20,22-28H,3-4,11,13-14H2,1-2H3/t18-,20+,22-,23+,24+/m1/s1
InChIKeyOODHRJXTEITBEQ-JQGGBATGSA-N
XLogP2.42
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11553111) is (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is OODHRJXTEITBEQ-JQGGBATGSA-N. The full InChI is InChI=1S/C24H32O5/c1-3-15-5-7-16(8-6-15)11-17-9-10-21(29-4-2)19(12-17)20-13-18(14-25)22(26)24(28)23(20)27/h5-10,12,18,20,22-28H,3-4,11,13-14H2,1-2H3/t18-,20+,22-,23+,24+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 400.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11553111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).