N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide

C35H45NO7 — CID 18970877

IUPACN-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
SMILESCC(=O)NCCCCCCOC1C(O)C(O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H45NO7/c1-26(37)36-21-13-2-3-14-22-40-32-30(38)31(39)33(41-23-27-15-7-4-8-16-27)35(43-25-29-19-11-6-12-20-29)34(32)42-24-28-17-9-5-10-18-28/h4-12,15-20,30-35,38-39H,2-3,13-14,21-25H2,1H3,(H,36,37)
InChIKeyKOOYUUAWJMTGKU-UHFFFAOYSA-N
MW591.75 g/mol
LogP4.56
Rot. Bonds17

About N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide

N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide (PubChem CID 18970877) has the molecular formula C35H45NO7 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide.

Molecular Properties

Compound NameN-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
PubChem CID18970877
Molecular FormulaC35H45NO7
Molecular Weight591.75 g/mol
Exact Mass591.32
IUPAC NameN-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
SMILESCC(=O)NCCCCCCOC1C(O)C(O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H45NO7/c1-26(37)36-21-13-2-3-14-22-40-32-30(38)31(39)33(41-23-27-15-7-4-8-16-27)35(43-25-29-19-11-6-12-20-29)34(32)42-24-28-17-9-5-10-18-28/h4-12,15-20,30-35,38-39H,2-3,13-14,21-25H2,1H3,(H,36,37)
InChIKeyKOOYUUAWJMTGKU-UHFFFAOYSA-N
XLogP4.56
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
CID 18970847
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
CID 54084073
2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione
CID 67662095
N-[6-(2-phenylethoxy)hexyl]acetamide
CID 67657412
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176

Frequently Asked Questions

What is the IUPAC name of N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide?
The IUPAC name of N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide (CID 18970877) is N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide.
What is the SMILES notation for N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide?
The canonical SMILES for N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide is CC(=O)NCCCCCCOC1C(O)C(O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide?
The InChIKey is KOOYUUAWJMTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO7/c1-26(37)36-21-13-2-3-14-22-40-32-30(38)31(39)33(41-23-27-15-7-4-8-16-27)35(43-25-29-19-11-6-12-20-29)34(32)42-24-28-17-9-5-10-18-28/h4-12,15-20,30-35,38-39H,2-3,13-14,21-25H2,1H3,(H,36,37).
What are the key properties of N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide?
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide has a molecular weight of 591.75 g/mol, XLogP of 4.56, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide is sourced from PubChem (CID 18970877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).