(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one

C15H18O6 — CID 170988369

IUPAC(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one
SMILESCc1c(O)cc2c(c1O)C(=O)O[C@@]1(C2)C[C@H](O)C[C@H](C)O1
InChIInChI=1S/C15H18O6/c1-7-3-10(16)6-15(20-7)5-9-4-11(17)8(2)13(18)12(9)14(19)21-15/h4,7,10,16-18H,3,5-6H2,1-2H3/t7-,10+,15-/m0/s1
InChIKeySLLUSFPFIBOWKE-UIJZGXCWSA-N
MW294.30 g/mol
LogP1.38
Rot. Bonds

About (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one

(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one (PubChem CID 170988369) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one.

Molecular Properties

Compound Name(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one
PubChem CID170988369
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one
SMILESCc1c(O)cc2c(c1O)C(=O)O[C@@]1(C2)C[C@H](O)C[C@H](C)O1
InChIInChI=1S/C15H18O6/c1-7-3-10(16)6-15(20-7)5-9-4-11(17)8(2)13(18)12(9)14(19)21-15/h4,7,10,16-18H,3,5-6H2,1-2H3/t7-,10+,15-/m0/s1
InChIKeySLLUSFPFIBOWKE-UIJZGXCWSA-N
XLogP1.38
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one with MolForge

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Related Compounds

6-[[(1R,4'S,5S,6'S,12R,14S)-4',8-dihydroxy-6',9,14-trimethylspiro[6,11,13-trioxatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),8-triene-5,2'-oxane]-12-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde
CID 162860902
6-[[(1R,4'S,5S,6'S,12R,15S)-4',8-dihydroxy-6',9,15-trimethylspiro[6,11,13-trioxatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),8-triene-5,2'-oxane]-12-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde
CID 102220881
(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one
CID 139586740
(2S,4S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-ol
CID 11769525
(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one
CID 164610675
(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one
CID 139590213
8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid
CID 57422163
2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde
CID 163063462
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
CID 156580612

Frequently Asked Questions

What is the IUPAC name of (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one?
The IUPAC name of (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one (CID 170988369) is (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one.
What is the SMILES notation for (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one?
The canonical SMILES for (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one is Cc1c(O)cc2c(c1O)C(=O)O[C@@]1(C2)C[C@H](O)C[C@H](C)O1.
What is the InChIKey of (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one?
The InChIKey is SLLUSFPFIBOWKE-UIJZGXCWSA-N. The full InChI is InChI=1S/C15H18O6/c1-7-3-10(16)6-15(20-7)5-9-4-11(17)8(2)13(18)12(9)14(19)21-15/h4,7,10,16-18H,3,5-6H2,1-2H3/t7-,10+,15-/m0/s1.
What are the key properties of (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one?
(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one has a molecular weight of 294.30 g/mol, XLogP of 1.38, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one is sourced from PubChem (CID 170988369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).