(3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one

C8H12O5 — CID 131133886

IUPAC(3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1O[C@]2(CCCCO2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O5/c9-5-6(10)8(13-7(5)11)3-1-2-4-12-8/h5-6,9-10H,1-4H2/t5-,6-,8+/m0/s1
InChIKeyKDKCXHFZNHRFIH-VMHSAVOQSA-N
MW188.18 g/mol
LogP-0.84
Rot. Bonds

About (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one

(3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one (PubChem CID 131133886) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one
PubChem CID131133886
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1O[C@]2(CCCCO2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O5/c9-5-6(10)8(13-7(5)11)3-1-2-4-12-8/h5-6,9-10H,1-4H2/t5-,6-,8+/m0/s1
InChIKeyKDKCXHFZNHRFIH-VMHSAVOQSA-N
XLogP-0.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one
CID 71517007
(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one
CID 10444015
(6R)-6-bromo-1,4-dioxaspiro[4.7]dodecane
CID 98041196
(2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol
CID 23723024
(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
CID 156761670
(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 23270776
(6R,7R)-1,4-dioxaspiro[4.5]decane-6,7-diol
CID 130977943
(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
CID 122397028
1,4-dioxaspiro[4.6]undecane-6-carboxylic acid
CID 131629776
5-oxaspiro[3.5]nonan-2-one
CID 171035049
1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one
CID 102272538
(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one
CID 101104826

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one (CID 131133886) is (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one is O=C1O[C@]2(CCCCO2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one?
The InChIKey is KDKCXHFZNHRFIH-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H12O5/c9-5-6(10)8(13-7(5)11)3-1-2-4-12-8/h5-6,9-10H,1-4H2/t5-,6-,8+/m0/s1.
What are the key properties of (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one?
(3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one has a molecular weight of 188.18 g/mol, XLogP of -0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 131133886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).