(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol

C18H26O5 — CID 124588927

IUPAC(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol
SMILESCC1(C)Cc2cccc(OC[C@H](O)COC3CCOCC3)c2O1
InChIInChI=1S/C18H26O5/c1-18(2)10-13-4-3-5-16(17(13)23-18)22-12-14(19)11-21-15-6-8-20-9-7-15/h3-5,14-15,19H,6-12H2,1-2H3/t14-/m1/s1
InChIKeyHAGAZOJTPDGVDF-CQSZACIVSA-N
MW322.40 g/mol
LogP2.34
Rot. Bonds6

About (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol

(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol (PubChem CID 124588927) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol
PubChem CID124588927
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol
SMILESCC1(C)Cc2cccc(OC[C@H](O)COC3CCOCC3)c2O1
InChIInChI=1S/C18H26O5/c1-18(2)10-13-4-3-5-16(17(13)23-18)22-12-14(19)11-21-15-6-8-20-9-7-15/h3-5,14-15,19H,6-12H2,1-2H3/t14-/m1/s1
InChIKeyHAGAZOJTPDGVDF-CQSZACIVSA-N
XLogP2.34
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol?
The IUPAC name of (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol (CID 124588927) is (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol is CC1(C)Cc2cccc(OC[C@H](O)COC3CCOCC3)c2O1.
What is the InChIKey of (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol?
The InChIKey is HAGAZOJTPDGVDF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26O5/c1-18(2)10-13-4-3-5-16(17(13)23-18)22-12-14(19)11-21-15-6-8-20-9-7-15/h3-5,14-15,19H,6-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol?
(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol has a molecular weight of 322.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol is sourced from PubChem (CID 124588927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).