(1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one

C13H12O5 — CID 102410271

IUPAC(1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one
SMILESO=C1C=C[C@@]2(C[C@H](O)c3c(O)cccc3[C@H]2O)O1
InChIInChI=1S/C13H12O5/c14-8-3-1-2-7-11(8)9(15)6-13(12(7)17)5-4-10(16)18-13/h1-5,9,12,14-15,17H,6H2/t9-,12+,13-/m0/s1
InChIKeyDMTBRKVDYZXKSL-BIMULSAOSA-N
MW248.23 g/mol
LogP0.71
Rot. Bonds

About (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one

(1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one (PubChem CID 102410271) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one.

Molecular Properties

Compound Name(1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one
PubChem CID102410271
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one
SMILESO=C1C=C[C@@]2(C[C@H](O)c3c(O)cccc3[C@H]2O)O1
InChIInChI=1S/C13H12O5/c14-8-3-1-2-7-11(8)9(15)6-13(12(7)17)5-4-10(16)18-13/h1-5,9,12,14-15,17H,6H2/t9-,12+,13-/m0/s1
InChIKeyDMTBRKVDYZXKSL-BIMULSAOSA-N
XLogP0.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3R,4R)-1,4,8-trihydroxy-3'-methylspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one
CID 24970871
(3R,4S)-3-ethenyl-5-oxaspiro[3.4]oct-7-en-6-one
CID 102096453
6-methyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 14589233
spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4,5-diol
CID 82045927
(2S,4S)-2,4,5-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 23258848
(2S,4R)-2,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 11275563
(4R)-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104950045
(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 11198523
2-(dioxiran-3-yl)phenol
CID 87283547
(5R)-5-hydroxy-5-[(2S)-2-hydroxy-5-oxofuran-2-yl]furan-2-one
CID 95562580
3-(2,2-difluorocyclopropyl)-2-fluorophenol
CID 162357591
(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
CID 163042385

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one?
The IUPAC name of (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one (CID 102410271) is (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one.
What is the SMILES notation for (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one?
The canonical SMILES for (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one is O=C1C=C[C@@]2(C[C@H](O)c3c(O)cccc3[C@H]2O)O1.
What is the InChIKey of (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one?
The InChIKey is DMTBRKVDYZXKSL-BIMULSAOSA-N. The full InChI is InChI=1S/C13H12O5/c14-8-3-1-2-7-11(8)9(15)6-13(12(7)17)5-4-10(16)18-13/h1-5,9,12,14-15,17H,6H2/t9-,12+,13-/m0/s1.
What are the key properties of (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one?
(1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one has a molecular weight of 248.23 g/mol, XLogP of 0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-1,4,8-trihydroxyspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one is sourced from PubChem (CID 102410271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).