(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate

C19H26O10 — CID 59711504

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate
SMILESCCC(C)(COC1CCOC1=O)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C19H26O10/c1-5-19(4,8-24-9-6-7-23-14(9)20)17(22)27-12-10-11(25-15(12)21)13-16(26-10)29-18(2,3)28-13/h9-13,16H,5-8H2,1-4H3
InChIKeyHQDLZNBGUGSLTP-UHFFFAOYSA-N
MW414.41 g/mol
LogP0.45
Rot. Bonds6

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate (PubChem CID 59711504) has the molecular formula C19H26O10 and a molecular weight of 414.41 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-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate
PubChem CID59711504
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate
SMILESCCC(C)(COC1CCOC1=O)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C19H26O10/c1-5-19(4,8-24-9-6-7-23-14(9)20)17(22)27-12-10-11(25-15(12)21)13-16(26-10)29-18(2,3)28-13/h9-13,16H,5-8H2,1-4H3
InChIKeyHQDLZNBGUGSLTP-UHFFFAOYSA-N
XLogP0.45
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate (CID 59711504) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate.
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-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate is CCC(C)(COC1CCOC1=O)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-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
The InChIKey is HQDLZNBGUGSLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O10/c1-5-19(4,8-24-9-6-7-23-14(9)20)17(22)27-12-10-11(25-15(12)21)13-16(26-10)29-18(2,3)28-13/h9-13,16H,5-8H2,1-4H3.
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-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate has a molecular weight of 414.41 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate is sourced from PubChem (CID 59711504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).