3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol

C22H34O4 — CID 12000800

IUPAC3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol
SMILESCCCCC(C)(C)c1cc(OCC(O)CO)c2c(c1)OC1CCCCC21
InChIInChI=1S/C22H34O4/c1-4-5-10-22(2,3)15-11-19(25-14-16(24)13-23)21-17-8-6-7-9-18(17)26-20(21)12-15/h11-12,16-18,23-24H,4-10,13-14H2,1-3H3
InChIKeyDPDJOSWZRZBGKE-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.30
Rot. Bonds8

About 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol

3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol (PubChem CID 12000800) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol
PubChem CID12000800
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol
SMILESCCCCC(C)(C)c1cc(OCC(O)CO)c2c(c1)OC1CCCCC21
InChIInChI=1S/C22H34O4/c1-4-5-10-22(2,3)15-11-19(25-14-16(24)13-23)21-17-8-6-7-9-18(17)26-20(21)12-15/h11-12,16-18,23-24H,4-10,13-14H2,1-3H3
InChIKeyDPDJOSWZRZBGKE-UHFFFAOYSA-N
XLogP4.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol?
The IUPAC name of 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol (CID 12000800) is 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol.
What is the SMILES notation for 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol?
The canonical SMILES for 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol is CCCCC(C)(C)c1cc(OCC(O)CO)c2c(c1)OC1CCCCC21.
What is the InChIKey of 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol?
The InChIKey is DPDJOSWZRZBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-10-22(2,3)15-11-19(25-14-16(24)13-23)21-17-8-6-7-9-18(17)26-20(21)12-15/h11-12,16-18,23-24H,4-10,13-14H2,1-3H3.
What are the key properties of 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol?
3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol has a molecular weight of 362.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 12000800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).