[7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate

C21H34O7 — CID 10250266

IUPAC[7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate
SMILESCC(=O)OC1C(=O)CC(C)(C)CC2(CC1(C)CCC1(C)OCCO1)OCCO2
InChIInChI=1S/C21H34O7/c1-15(22)28-17-16(23)12-18(2,3)13-21(26-10-11-27-21)14-19(17,4)6-7-20(5)24-8-9-25-20/h17H,6-14H2,1-5H3
InChIKeyMBWQRJQTOGZDLT-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.99
Rot. Bonds4

About [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate

[7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate (PubChem CID 10250266) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate.

Molecular Properties

Compound Name[7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate
PubChem CID10250266
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate
SMILESCC(=O)OC1C(=O)CC(C)(C)CC2(CC1(C)CCC1(C)OCCO1)OCCO2
InChIInChI=1S/C21H34O7/c1-15(22)28-17-16(23)12-18(2,3)13-21(26-10-11-27-21)14-19(17,4)6-7-20(5)24-8-9-25-20/h17H,6-14H2,1-5H3
InChIKeyMBWQRJQTOGZDLT-UHFFFAOYSA-N
XLogP2.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate?
The IUPAC name of [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate (CID 10250266) is [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate.
What is the SMILES notation for [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate?
The canonical SMILES for [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate is CC(=O)OC1C(=O)CC(C)(C)CC2(CC1(C)CCC1(C)OCCO1)OCCO2.
What is the InChIKey of [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate?
The InChIKey is MBWQRJQTOGZDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O7/c1-15(22)28-17-16(23)12-18(2,3)13-21(26-10-11-27-21)14-19(17,4)6-7-20(5)24-8-9-25-20/h17H,6-14H2,1-5H3.
What are the key properties of [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate?
[7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7,11,11-trimethyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-9-oxo-1,4-dioxaspiro[4.7]dodecan-8-yl] acetate is sourced from PubChem (CID 10250266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).