7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one

C12H20O7 — CID 582174

IUPAC7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1C(CO)(CO)CC2(CC1(CO)CO)OCCO2
InChIInChI=1S/C12H20O7/c13-5-10(6-14)3-12(18-1-2-19-12)4-11(7-15,8-16)9(10)17/h13-16H,1-8H2
InChIKeyQKOPWDRHEOLNTO-UHFFFAOYSA-N
MW276.28 g/mol
LogP-1.97
Rot. Bonds4

About 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one

7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 582174) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID582174
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1C(CO)(CO)CC2(CC1(CO)CO)OCCO2
InChIInChI=1S/C12H20O7/c13-5-10(6-14)3-12(18-1-2-19-12)4-11(7-15,8-16)9(10)17/h13-16H,1-8H2
InChIKeyQKOPWDRHEOLNTO-UHFFFAOYSA-N
XLogP-1.97
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one (CID 582174) is 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one is O=C1C(CO)(CO)CC2(CC1(CO)CO)OCCO2.
What is the InChIKey of 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is QKOPWDRHEOLNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c13-5-10(6-14)3-12(18-1-2-19-12)4-11(7-15,8-16)9(10)17/h13-16H,1-8H2.
What are the key properties of 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 276.28 g/mol, XLogP of -1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,9,9-tetrakis(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 582174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).