3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol

C19H28O2 — CID 12000709

IUPAC3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC1CCCCC21
InChIInChI=1S/C19H28O2/c1-4-5-10-19(2,3)13-11-15(20)18-14-8-6-7-9-16(14)21-17(18)12-13/h11-12,14,16,20H,4-10H2,1-3H3
InChIKeyGJTRJNGKVFBAHL-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.28
Rot. Bonds4

About 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol

3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol (PubChem CID 12000709) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol.

Molecular Properties

Compound Name3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol
PubChem CID12000709
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC1CCCCC21
InChIInChI=1S/C19H28O2/c1-4-5-10-19(2,3)13-11-15(20)18-14-8-6-7-9-16(14)21-17(18)12-13/h11-12,14,16,20H,4-10H2,1-3H3
InChIKeyGJTRJNGKVFBAHL-UHFFFAOYSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7,7-dimethyl-3-(2-methyloctan-2-yl)-6,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 57434781
9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 12000974
3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol
CID 12000800
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid
CID 68980755
(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 12000975
(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol
CID 87643262
2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
CID 71664628
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
9a-methyl-3-(2-methylhexan-2-yl)-6,7,8,9-tetrahydro-5aH-dibenzofuran-1-ol
CID 57488806
(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 170610367
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol?
The IUPAC name of 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol (CID 12000709) is 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol.
What is the SMILES notation for 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol?
The canonical SMILES for 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol is CCCCC(C)(C)c1cc(O)c2c(c1)OC1CCCCC21.
What is the InChIKey of 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol?
The InChIKey is GJTRJNGKVFBAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-10-19(2,3)13-11-15(20)18-14-8-6-7-9-16(14)21-17(18)12-13/h11-12,14,16,20H,4-10H2,1-3H3.
What are the key properties of 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol?
3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol has a molecular weight of 288.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol is sourced from PubChem (CID 12000709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).