2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one

C18H32O7 — CID 167544640

IUPAC2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one
SMILESCC1OC(C(C)(C)C)C(O)C(O)C1O.Cc1oc(=O)oc1CC(C)C
InChIInChI=1S/C10H20O4.C8H12O3/c1-5-6(11)7(12)8(13)9(14-5)10(2,3)4;1-5(2)4-7-6(3)10-8(9)11-7/h5-9,11-13H,1-4H3;5H,4H2,1-3H3
InChIKeyBPZDTSVYLIJSFF-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.64
Rot. Bonds2

About 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one

2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one (PubChem CID 167544640) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one
PubChem CID167544640
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one
SMILESCC1OC(C(C)(C)C)C(O)C(O)C1O.Cc1oc(=O)oc1CC(C)C
InChIInChI=1S/C10H20O4.C8H12O3/c1-5-6(11)7(12)8(13)9(14-5)10(2,3)4;1-5(2)4-7-6(3)10-8(9)11-7/h5-9,11-13H,1-4H3;5H,4H2,1-3H3
InChIKeyBPZDTSVYLIJSFF-UHFFFAOYSA-N
XLogP1.64
TPSA113.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one?
The IUPAC name of 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one (CID 167544640) is 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one.
What is the SMILES notation for 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one?
The canonical SMILES for 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one is CC1OC(C(C)(C)C)C(O)C(O)C1O.Cc1oc(=O)oc1CC(C)C.
What is the InChIKey of 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one?
The InChIKey is BPZDTSVYLIJSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4.C8H12O3/c1-5-6(11)7(12)8(13)9(14-5)10(2,3)4;1-5(2)4-7-6(3)10-8(9)11-7/h5-9,11-13H,1-4H3;5H,4H2,1-3H3.
What are the key properties of 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one?
2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one has a molecular weight of 360.45 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyloxane-3,4,5-triol;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one is sourced from PubChem (CID 167544640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).