2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one

C14H16O6 — CID 167133763

IUPAC2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one
SMILESCC(O)CCOc1c2c3oc1c(C(C)(C)O)c3C(=O)O2
InChIInChI=1S/C14H16O6/c1-6(15)4-5-18-11-10-8(14(2,3)17)7-9(19-10)12(11)20-13(7)16/h6,15,17H,4-5H2,1-3H3
InChIKeyGMSDPBJJKAIWIF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.78
Rot. Bonds5

About 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one

2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one (PubChem CID 167133763) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one.

Molecular Properties

Compound Name2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one
PubChem CID167133763
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one
SMILESCC(O)CCOc1c2c3oc1c(C(C)(C)O)c3C(=O)O2
InChIInChI=1S/C14H16O6/c1-6(15)4-5-18-11-10-8(14(2,3)17)7-9(19-10)12(11)20-13(7)16/h6,15,17H,4-5H2,1-3H3
InChIKeyGMSDPBJJKAIWIF-UHFFFAOYSA-N
XLogP1.78
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,6-difluorophenoxy)butan-2-ol
CID 81269023
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 130468456
(2S)-4-[(2-methylpropan-2-yl)oxy]butan-2-ol
CID 154621422
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2-iodo-2-methylbutanoate
CID 134565417
4-(4-bromophenoxy)butan-2-ol
CID 112686550
1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
4-[3-[(tert-butylamino)methyl]phenoxy]butan-2-ol
CID 113398854
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
6-(2,6-difluorophenoxy)hexan-2-ol
CID 81269753
8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one
CID 163039145
4-(2H-pyran-6-yloxy)butan-2-ol
CID 57029825

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one?
The IUPAC name of 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one (CID 167133763) is 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one.
What is the SMILES notation for 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one?
The canonical SMILES for 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one is CC(O)CCOc1c2c3oc1c(C(C)(C)O)c3C(=O)O2.
What is the InChIKey of 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one?
The InChIKey is GMSDPBJJKAIWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-6(15)4-5-18-11-10-8(14(2,3)17)7-9(19-10)12(11)20-13(7)16/h6,15,17H,4-5H2,1-3H3.
What are the key properties of 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one?
2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one has a molecular weight of 280.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutoxy)-9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one is sourced from PubChem (CID 167133763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).