[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate

C23H36O6 — CID 162933277

IUPAC[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate
SMILESCOc1cc(CCC2(OC(C)=O)CCC(CCCCCCO)C(O)C2)ccc1O
InChIInChI=1S/C23H36O6/c1-17(25)29-23(12-10-18-8-9-20(26)22(15-18)28-2)13-11-19(21(27)16-23)7-5-3-4-6-14-24/h8-9,15,19,21,24,26-27H,3-7,10-14,16H2,1-2H3
InChIKeyMZUJFBWKTSQUIW-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.74
Rot. Bonds11

About [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate

[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate (PubChem CID 162933277) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate
PubChem CID162933277
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate
SMILESCOc1cc(CCC2(OC(C)=O)CCC(CCCCCCO)C(O)C2)ccc1O
InChIInChI=1S/C23H36O6/c1-17(25)29-23(12-10-18-8-9-20(26)22(15-18)28-2)13-11-19(21(27)16-23)7-5-3-4-6-14-24/h8-9,15,19,21,24,26-27H,3-7,10-14,16H2,1-2H3
InChIKeyMZUJFBWKTSQUIW-UHFFFAOYSA-N
XLogP3.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate
CID 163082243
[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate
CID 163101618
[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
CID 163084995
1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid
CID 137473867
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-[3-(2-hydroxyethoxy)propyl]-2-methoxyphenol
CID 11356573
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
CID 175936648
CID 175936648
2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol
CID 137432150
4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-methyloxan-2-one
CID 12878322
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-(hydroxymethyl)-2-methoxyphenol;bis(2-methylprop-2-enoic acid)
CID 118541193

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate?
The IUPAC name of [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate (CID 162933277) is [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate.
What is the SMILES notation for [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate?
The canonical SMILES for [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate is COc1cc(CCC2(OC(C)=O)CCC(CCCCCCO)C(O)C2)ccc1O.
What is the InChIKey of [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate?
The InChIKey is MZUJFBWKTSQUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-17(25)29-23(12-10-18-8-9-20(26)22(15-18)28-2)13-11-19(21(27)16-23)7-5-3-4-6-14-24/h8-9,15,19,21,24,26-27H,3-7,10-14,16H2,1-2H3.
What are the key properties of [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate?
[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate has a molecular weight of 408.54 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate is sourced from PubChem (CID 162933277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).