(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate

C15H22O8 — CID 59711435

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C15H22O8/c1-5-15(4,6-16)13(18)21-9-7-8(19-11(9)17)10-12(20-7)23-14(2,3)22-10/h7-10,12,16H,5-6H2,1-4H3
InChIKeyVLPYSAYDPOUUTC-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.11
Rot. Bonds4

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 59711435) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID59711435
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C15H22O8/c1-5-15(4,6-16)13(18)21-9-7-8(19-11(9)17)10-12(20-7)23-14(2,3)22-10/h7-10,12,16H,5-6H2,1-4H3
InChIKeyVLPYSAYDPOUUTC-UHFFFAOYSA-N
XLogP0.11
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate
CID 58445669
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
CID 129151550
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
CID 90367932
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate
CID 90779100
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate
CID 123760357
(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
9-chloro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 14505954
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
CID 89458653
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 90367864

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate (CID 59711435) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is VLPYSAYDPOUUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8/c1-5-15(4,6-16)13(18)21-9-7-8(19-11(9)17)10-12(20-7)23-14(2,3)22-10/h7-10,12,16H,5-6H2,1-4H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 330.33 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 59711435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).