(5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one

C21H20O8 — CID 14888575

IUPAC(5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@]23CCOC3=O)OCO4)cc(OC)c1O
InChIInChI=1S/C21H20O8/c1-25-15-5-10(6-16(26-2)18(15)22)17-11-7-13-14(29-9-28-13)8-12(11)19(23)21(17)3-4-27-20(21)24/h5-8,17,19,22-23H,3-4,9H2,1-2H3/t17-,19+,21-/m1/s1
InChIKeyUGTGWCLMXQQQFN-SLYNCCJLSA-N
MW400.38 g/mol
LogP2.25
Rot. Bonds3

About (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one

(5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one (PubChem CID 14888575) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one.

Molecular Properties

Compound Name(5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one
PubChem CID14888575
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name(5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@]23CCOC3=O)OCO4)cc(OC)c1O
InChIInChI=1S/C21H20O8/c1-25-15-5-10(6-16(26-2)18(15)22)17-11-7-13-14(29-9-28-13)8-12(11)19(23)21(17)3-4-27-20(21)24/h5-8,17,19,22-23H,3-4,9H2,1-2H3/t17-,19+,21-/m1/s1
InChIKeyUGTGWCLMXQQQFN-SLYNCCJLSA-N
XLogP2.25
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one with MolForge

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Related Compounds

5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 14888545
5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 90876507
(6R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 6993170
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(10S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879559
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 14585868
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
4-[(6S,7R,8R)-6-hydrazinyl-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-yl]-2,6-dimethoxyphenol
CID 92557020
(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 11752503
(5S,5aS,8aR,9R)-5-[4-(dimethylamino)anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 90661874

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one?
The IUPAC name of (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one (CID 14888575) is (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one.
What is the SMILES notation for (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one?
The canonical SMILES for (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one is COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@]23CCOC3=O)OCO4)cc(OC)c1O.
What is the InChIKey of (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one?
The InChIKey is UGTGWCLMXQQQFN-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H20O8/c1-25-15-5-10(6-16(26-2)18(15)22)17-11-7-13-14(29-9-28-13)8-12(11)19(23)21(17)3-4-27-20(21)24/h5-8,17,19,22-23H,3-4,9H2,1-2H3/t17-,19+,21-/m1/s1.
What are the key properties of (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one?
(5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one has a molecular weight of 400.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-7-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,3'-oxolane]-2'-one is sourced from PubChem (CID 14888575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).