(3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide

C18H21NO3 — CID 12962933

IUPAC(3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC(N)=O)c1ccc(O)cc1
InChIInChI=1S/C18H21NO3/c1-2-16(12-3-7-14(20)8-4-12)17(11-18(19)22)13-5-9-15(21)10-6-13/h3-10,16-17,20-21H,2,11H2,1H3,(H2,19,22)/t16-,17+/m1/s1
InChIKeyHWXDTHODTYSIKM-SJORKVTESA-N
MW299.37 g/mol
LogP3.25
Rot. Bonds6

About (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide

(3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide (PubChem CID 12962933) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide.

Molecular Properties

Compound Name(3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide
PubChem CID12962933
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC(N)=O)c1ccc(O)cc1
InChIInChI=1S/C18H21NO3/c1-2-16(12-3-7-14(20)8-4-12)17(11-18(19)22)13-5-9-15(21)10-6-13/h3-10,16-17,20-21H,2,11H2,1H3,(H2,19,22)/t16-,17+/m1/s1
InChIKeyHWXDTHODTYSIKM-SJORKVTESA-N
XLogP3.25
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide?
The IUPAC name of (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide (CID 12962933) is (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide.
What is the SMILES notation for (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide?
The canonical SMILES for (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide is CC[C@H](c1ccc(O)cc1)[C@@H](CC(N)=O)c1ccc(O)cc1.
What is the InChIKey of (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide?
The InChIKey is HWXDTHODTYSIKM-SJORKVTESA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-16(12-3-7-14(20)8-4-12)17(11-18(19)22)13-5-9-15(21)10-6-13/h3-10,16-17,20-21H,2,11H2,1H3,(H2,19,22)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide?
(3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide has a molecular weight of 299.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide is sourced from PubChem (CID 12962933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).