2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol

C35H52O6 — CID 155425370

IUPAC2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol
SMILESCCCc1cc(OCC2(CO)COC(C)(C)OC2)c(CCO)cc1-c1ccc(OCC2CCC(CCC)CC2)cc1
InChIInChI=1S/C35H52O6/c1-5-7-26-9-11-27(12-10-26)21-38-31-15-13-28(14-16-31)32-19-30(17-18-36)33(20-29(32)8-6-2)39-23-35(22-37)24-40-34(3,4)41-25-35/h13-16,19-20,26-27,36-37H,5-12,17-18,21-25H2,1-4H3
InChIKeyHAYOYDIBXFILOQ-UHFFFAOYSA-N
MW568.80 g/mol
LogP6.97
Rot. Bonds14

About 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol

2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol (PubChem CID 155425370) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol
PubChem CID155425370
Molecular FormulaC35H52O6
Molecular Weight568.80 g/mol
Exact Mass568.38
IUPAC Name2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol
SMILESCCCc1cc(OCC2(CO)COC(C)(C)OC2)c(CCO)cc1-c1ccc(OCC2CCC(CCC)CC2)cc1
InChIInChI=1S/C35H52O6/c1-5-7-26-9-11-27(12-10-26)21-38-31-15-13-28(14-16-31)32-19-30(17-18-36)33(20-29(32)8-6-2)39-23-35(22-37)24-40-34(3,4)41-25-35/h13-16,19-20,26-27,36-37H,5-12,17-18,21-25H2,1-4H3
InChIKeyHAYOYDIBXFILOQ-UHFFFAOYSA-N
XLogP6.97
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol with MolForge

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Related Compounds

2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 155425367
[5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol
CID 153465189
2-[2-bromo-4-(cyclopropylmethoxy)phenyl]ethanol
CID 151817566
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-[4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 154607199
4-(cyclopropylmethoxy)-1-fluoro-2-propylbenzene;propane
CID 142580919
6-[(4-propylcyclohexyl)methoxy]naphthalene-2-carbonitrile
CID 23465055
1-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-en-1-one
CID 59695761
2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene
CID 123181388
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol?
The IUPAC name of 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol (CID 155425370) is 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol.
What is the SMILES notation for 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol?
The canonical SMILES for 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol is CCCc1cc(OCC2(CO)COC(C)(C)OC2)c(CCO)cc1-c1ccc(OCC2CCC(CCC)CC2)cc1.
What is the InChIKey of 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol?
The InChIKey is HAYOYDIBXFILOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O6/c1-5-7-26-9-11-27(12-10-26)21-38-31-15-13-28(14-16-31)32-19-30(17-18-36)33(20-29(32)8-6-2)39-23-35(22-37)24-40-34(3,4)41-25-35/h13-16,19-20,26-27,36-37H,5-12,17-18,21-25H2,1-4H3.
What are the key properties of 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol?
2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol has a molecular weight of 568.80 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethanol is sourced from PubChem (CID 155425370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).