1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol

C16H30O9 — CID 68572689

IUPAC1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol
SMILESCC1CC(OC2(C(O)CO)CC(C)OCCO2)(C(O)CO)OCCO1
InChIInChI=1S/C16H30O9/c1-11-7-15(13(19)9-17,23-5-3-21-11)25-16(14(20)10-18)8-12(2)22-4-6-24-16/h11-14,17-20H,3-10H2,1-2H3
InChIKeySYNBMQXIPCRZEF-UHFFFAOYSA-N
MW366.41 g/mol
LogP-1.25
Rot. Bonds6

About 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol

1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol (PubChem CID 68572689) has the molecular formula C16H30O9 and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol
PubChem CID68572689
Molecular FormulaC16H30O9
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol
SMILESCC1CC(OC2(C(O)CO)CC(C)OCCO2)(C(O)CO)OCCO1
InChIInChI=1S/C16H30O9/c1-11-7-15(13(19)9-17,23-5-3-21-11)25-16(14(20)10-18)8-12(2)22-4-6-24-16/h11-14,17-20H,3-10H2,1-2H3
InChIKeySYNBMQXIPCRZEF-UHFFFAOYSA-N
XLogP-1.25
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol 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

1-(5-hydroxy-7-methyl-1,4-dioxepan-5-yl)ethane-1,2-diol
CID 70487099
[(2S,4R)-4-fluoro-2-methyloxan-4-yl]methanol
CID 142391496
3-[(2-methyloxan-4-yl)amino]propane-1,2-diol
CID 66177607
1-(2-prop-2-enoxyoxetan-2-yl)ethane-1,2-diol
CID 68886926
bis(2-methyloxirane);(2R)-propane-1,2-diol;hydrate
CID 159169454
hexane-1,2,3,4,5,6-hexol;2-methyloxirane;oxirane
CID 174373260
3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane
CID 174854855
2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propane-1,3-diol
CID 86098194
4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
CID 103377725
2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol
CID 54397027
4-(1-aminopropan-2-yl)-2-methyloxan-4-ol
CID 79126205
[2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate
CID 70630202

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol (CID 68572689) is 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol is CC1CC(OC2(C(O)CO)CC(C)OCCO2)(C(O)CO)OCCO1.
What is the InChIKey of 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol?
The InChIKey is SYNBMQXIPCRZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O9/c1-11-7-15(13(19)9-17,23-5-3-21-11)25-16(14(20)10-18)8-12(2)22-4-6-24-16/h11-14,17-20H,3-10H2,1-2H3.
What are the key properties of 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol?
1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol has a molecular weight of 366.41 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(1,2-dihydroxyethyl)-7-methyl-1,4-dioxepan-5-yl]oxy]-7-methyl-1,4-dioxepan-5-yl]ethane-1,2-diol is sourced from PubChem (CID 68572689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).