4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol

C15H30O7 — CID 123999030

IUPAC4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol
SMILESCOC(C)C(O)C(C)(C(C)O)C1OC(C)OC(C)C(O)C1O
InChIInChI=1S/C15H30O7/c1-7-11(17)12(18)14(22-10(4)21-7)15(5,9(3)16)13(19)8(2)20-6/h7-14,16-19H,1-6H3
InChIKeySZKKRTKBBUVOHU-UHFFFAOYSA-N
MW322.40 g/mol
LogP-0.36
Rot. Bonds5

About 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol

4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol (PubChem CID 123999030) has the molecular formula C15H30O7 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol.

Molecular Properties

Compound Name4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol
PubChem CID123999030
Molecular FormulaC15H30O7
Molecular Weight322.40 g/mol
Exact Mass322.20
IUPAC Name4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol
SMILESCOC(C)C(O)C(C)(C(C)O)C1OC(C)OC(C)C(O)C1O
InChIInChI=1S/C15H30O7/c1-7-11(17)12(18)14(22-10(4)21-7)15(5,9(3)16)13(19)8(2)20-6/h7-14,16-19H,1-6H3
InChIKeySZKKRTKBBUVOHU-UHFFFAOYSA-N
XLogP-0.36
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol with MolForge

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Related Compounds

(2S,3R,5R)-2-tert-butyl-6-methyloxane-3,4,5-triol
CID 58716381
2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane
CID 159840609
CID 58545377
CID 58545377
5-methoxy-2-methyl-6-propan-2-yloxane-3,4-diol
CID 70847183
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
5-hydroxy-2,4-dimethoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
CID 134354525
(2R,4S)-2-[(1R)-2-hydroxy-1-methoxyethyl]-5-methyloxolane-3,4-diol
CID 162453131
tetrakis(3-methoxybutan-2-ol);titanium
CID 87400575
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
(2R,3S,4S,5S)-2-methyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 171600108
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
(3S,4S,5S,6R)-3-methoxy-6-methyloxane-2,4,5-triol
CID 129188331

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol?
The IUPAC name of 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol (CID 123999030) is 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol.
What is the SMILES notation for 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol?
The canonical SMILES for 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol is COC(C)C(O)C(C)(C(C)O)C1OC(C)OC(C)C(O)C1O.
What is the InChIKey of 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol?
The InChIKey is SZKKRTKBBUVOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O7/c1-7-11(17)12(18)14(22-10(4)21-7)15(5,9(3)16)13(19)8(2)20-6/h7-14,16-19H,1-6H3.
What are the key properties of 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol?
4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol has a molecular weight of 322.40 g/mol, XLogP of -0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxy-5-methoxy-3-methylhexan-3-yl)-2,7-dimethyl-1,3-dioxepane-5,6-diol is sourced from PubChem (CID 123999030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).