(2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid

C12H20O7 — CID 58788703

IUPAC(2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid
SMILESCCC1(CO)COC2(CC[C@H](CO)O2)C(C(=O)O)O1
InChIInChI=1S/C12H20O7/c1-2-11(6-14)7-17-12(9(19-11)10(15)16)4-3-8(5-13)18-12/h8-9,13-14H,2-7H2,1H3,(H,15,16)/t8-,9?,11?,12?/m1/s1
InChIKeyHLLWUNOHVIPVEH-NVGMAVIKSA-N
MW276.28 g/mol
LogP-0.50
Rot. Bonds4

About (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid

(2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid (PubChem CID 58788703) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid
PubChem CID58788703
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name(2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid
SMILESCCC1(CO)COC2(CC[C@H](CO)O2)C(C(=O)O)O1
InChIInChI=1S/C12H20O7/c1-2-11(6-14)7-17-12(9(19-11)10(15)16)4-3-8(5-13)18-12/h8-9,13-14H,2-7H2,1H3,(H,15,16)/t8-,9?,11?,12?/m1/s1
InChIKeyHLLWUNOHVIPVEH-NVGMAVIKSA-N
XLogP-0.50
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid (CID 58788703) is (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid is CCC1(CO)COC2(CC[C@H](CO)O2)C(C(=O)O)O1.
What is the InChIKey of (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is HLLWUNOHVIPVEH-NVGMAVIKSA-N. The full InChI is InChI=1S/C12H20O7/c1-2-11(6-14)7-17-12(9(19-11)10(15)16)4-3-8(5-13)18-12/h8-9,13-14H,2-7H2,1H3,(H,15,16)/t8-,9?,11?,12?/m1/s1.
What are the key properties of (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid?
(2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-ethyl-2,8-bis(hydroxymethyl)-1,7,10-trioxaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 58788703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).