(3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate

C18H30O8 — CID 22634721

IUPAC(3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate
SMILESCCC(=O)OC1(CC)COC2(OC1)OCC(CC)(OC(=O)CC)C(C)O2
InChIInChI=1S/C18H30O8/c1-6-14(19)25-16(8-3)10-21-18(22-11-16)23-12-17(9-4,13(5)24-18)26-15(20)7-2/h13H,6-12H2,1-5H3
InChIKeyIHOJUUBROCFEKX-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.28
Rot. Bonds6

About (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate

(3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate (PubChem CID 22634721) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate.

Molecular Properties

Compound Name(3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate
PubChem CID22634721
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name(3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate
SMILESCCC(=O)OC1(CC)COC2(OC1)OCC(CC)(OC(=O)CC)C(C)O2
InChIInChI=1S/C18H30O8/c1-6-14(19)25-16(8-3)10-21-18(22-11-16)23-12-17(9-4,13(5)24-18)26-15(20)7-2/h13H,6-12H2,1-5H3
InChIKeyIHOJUUBROCFEKX-UHFFFAOYSA-N
XLogP2.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate?
The IUPAC name of (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate (CID 22634721) is (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate.
What is the SMILES notation for (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate?
The canonical SMILES for (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate is CCC(=O)OC1(CC)COC2(OC1)OCC(CC)(OC(=O)CC)C(C)O2.
What is the InChIKey of (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate?
The InChIKey is IHOJUUBROCFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-6-14(19)25-16(8-3)10-21-18(22-11-16)23-12-17(9-4,13(5)24-18)26-15(20)7-2/h13H,6-12H2,1-5H3.
What are the key properties of (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate?
(3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate has a molecular weight of 374.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,9-diethyl-4-methyl-3-propanoyloxy-1,5,7,11-tetraoxaspiro[5.5]undecan-9-yl) propanoate is sourced from PubChem (CID 22634721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).