5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one

C19H30O8 — CID 170442584

IUPAC5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCCC(C)(C)C(=O)CC1C(=O)OC2C3OC(C)(OC)C(C)(OC)OC3OC12
InChIInChI=1S/C19H30O8/c1-8-17(2,3)11(20)9-10-12-13(24-15(10)21)14-16(25-12)27-19(5,23-7)18(4,22-6)26-14/h10,12-14,16H,8-9H2,1-7H3
InChIKeyIUOFCIZLHAFVOW-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.79
Rot. Bonds6

About 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one

5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one (PubChem CID 170442584) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
PubChem CID170442584
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCCC(C)(C)C(=O)CC1C(=O)OC2C3OC(C)(OC)C(C)(OC)OC3OC12
InChIInChI=1S/C19H30O8/c1-8-17(2,3)11(20)9-10-12-13(24-15(10)21)14-16(25-12)27-19(5,23-7)18(4,22-6)26-14/h10,12-14,16H,8-9H2,1-7H3
InChIKeyIUOFCIZLHAFVOW-UHFFFAOYSA-N
XLogP1.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
The IUPAC name of 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one (CID 170442584) is 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one.
What is the SMILES notation for 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
The canonical SMILES for 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one is CCC(C)(C)C(=O)CC1C(=O)OC2C3OC(C)(OC)C(C)(OC)OC3OC12.
What is the InChIKey of 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
The InChIKey is IUOFCIZLHAFVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O8/c1-8-17(2,3)11(20)9-10-12-13(24-15(10)21)14-16(25-12)27-19(5,23-7)18(4,22-6)26-14/h10,12-14,16H,8-9H2,1-7H3.
What are the key properties of 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one has a molecular weight of 386.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one is sourced from PubChem (CID 170442584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).