6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol

C27H38O6 — CID 14882984

IUPAC6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol
SMILESCCCc1c(OCCCOc2ccc3c(c2CCC)OC(CO)CC3)ccc(C(C)O)c1O
InChIInChI=1S/C27H38O6/c1-4-7-22-24(14-12-21(18(3)29)26(22)30)31-15-6-16-32-25-13-10-19-9-11-20(17-28)33-27(19)23(25)8-5-2/h10,12-14,18,20,28-30H,4-9,11,15-17H2,1-3H3
InChIKeyANVYINVJFUEFFD-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.88
Rot. Bonds12

About 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol

6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol (PubChem CID 14882984) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol
PubChem CID14882984
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol
SMILESCCCc1c(OCCCOc2ccc3c(c2CCC)OC(CO)CC3)ccc(C(C)O)c1O
InChIInChI=1S/C27H38O6/c1-4-7-22-24(14-12-21(18(3)29)26(22)30)31-15-6-16-32-25-13-10-19-9-11-20(17-28)33-27(19)23(25)8-5-2/h10,12-14,18,20,28-30H,4-9,11,15-17H2,1-3H3
InChIKeyANVYINVJFUEFFD-UHFFFAOYSA-N
XLogP4.88
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol?
The IUPAC name of 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol (CID 14882984) is 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol.
What is the SMILES notation for 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol?
The canonical SMILES for 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol is CCCc1c(OCCCOc2ccc3c(c2CCC)OC(CO)CC3)ccc(C(C)O)c1O.
What is the InChIKey of 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol?
The InChIKey is ANVYINVJFUEFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-4-7-22-24(14-12-21(18(3)29)26(22)30)31-15-6-16-32-25-13-10-19-9-11-20(17-28)33-27(19)23(25)8-5-2/h10,12-14,18,20,28-30H,4-9,11,15-17H2,1-3H3.
What are the key properties of 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol?
6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol has a molecular weight of 458.60 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol is sourced from PubChem (CID 14882984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).