(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

C23H30O5 — CID 11718001

IUPAC(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2ccc(C)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O5/c1-3-15-6-8-16(9-7-15)10-17-5-4-14(2)19(11-17)23(28)12-18(13-24)20(25)21(26)22(23)27/h4-9,11,18,20-22,24-28H,3,10,12-13H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyJKLWFGZQDNLBKB-DODNOZFWSA-N
MW386.49 g/mol
LogP1.43
Rot. Bonds5

About (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (PubChem CID 11718001) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
PubChem CID11718001
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESCCc1ccc(Cc2ccc(C)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C23H30O5/c1-3-15-6-8-16(9-7-15)10-17-5-4-14(2)19(11-17)23(28)12-18(13-24)20(25)21(26)22(23)27/h4-9,11,18,20-22,24-28H,3,10,12-13H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyJKLWFGZQDNLBKB-DODNOZFWSA-N
XLogP1.43
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (CID 11718001) is (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is CCc1ccc(Cc2ccc(C)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The InChIKey is JKLWFGZQDNLBKB-DODNOZFWSA-N. The full InChI is InChI=1S/C23H30O5/c1-3-15-6-8-16(9-7-15)10-17-5-4-14(2)19(11-17)23(28)12-18(13-24)20(25)21(26)22(23)27/h4-9,11,18,20-22,24-28H,3,10,12-13H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol has a molecular weight of 386.49 g/mol, XLogP of 1.43, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 11718001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).