(4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one

C12H20O5 — CID 11658796

IUPAC(4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one
SMILESCC[C@@]1(O)COC(=O)[C@@]12CCC[C@@](O)(CO)C2
InChIInChI=1S/C12H20O5/c1-2-12(16)8-17-9(14)11(12)5-3-4-10(15,6-11)7-13/h13,15-16H,2-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeySTIIPZXHXLQPFK-SDDRHHMPSA-N
MW244.29 g/mol
LogP-0.03
Rot. Bonds2

About (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one

(4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one (PubChem CID 11658796) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one
PubChem CID11658796
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one
SMILESCC[C@@]1(O)COC(=O)[C@@]12CCC[C@@](O)(CO)C2
InChIInChI=1S/C12H20O5/c1-2-12(16)8-17-9(14)11(12)5-3-4-10(15,6-11)7-13/h13,15-16H,2-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeySTIIPZXHXLQPFK-SDDRHHMPSA-N
XLogP-0.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 11063789
Xylariolide B
CID 46832766
(3aR,6R,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 162983041
(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
CID 163139753
Talaromarnine A
CID 170989083
(1R*, 5R*)-7,7-diethylnyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11557705
5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.0^1.5^]undecan-2-one
CID 11586651
(1R*, 3S*)-3-acetoxymethyl-1-(1-S-ethyl-oxiranyl)-3-hydroxy-cyclohexanecarboxylic acid methyl ester
CID 11680989
5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 73020744
7,7-Di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 90712969
8-Hydroxy-5-(hydroxymethyl)-3,6-dioxatricyclo[6.3.1.01,5]dodecan-2-one
CID 91334120

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one (CID 11658796) is (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one is CC[C@@]1(O)COC(=O)[C@@]12CCC[C@@](O)(CO)C2.
What is the InChIKey of (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one?
The InChIKey is STIIPZXHXLQPFK-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H20O5/c1-2-12(16)8-17-9(14)11(12)5-3-4-10(15,6-11)7-13/h13,15-16H,2-8H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one?
(4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one has a molecular weight of 244.29 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7S)-4-ethyl-4,7-dihydroxy-7-(hydroxymethyl)-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 11658796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).