(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid

C21H34O13 — CID 162961247

IUPAC(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CO1)[C@]2(O)CO
InChIInChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19-,20-,21-/m0/s1
InChIKeyMKVQPLIMYJILBG-FYCSSZILSA-N
MW494.49 g/mol
LogP-3.48
Rot. Bonds6

About (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid

(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (PubChem CID 162961247) has the molecular formula C21H34O13 and a molecular weight of 494.49 g/mol. Its IUPAC name is (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
PubChem CID162961247
Molecular FormulaC21H34O13
Molecular Weight494.49 g/mol
Exact Mass494.20
IUPAC Name(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CO1)[C@]2(O)CO
InChIInChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19-,20-,21-/m0/s1
InChIKeyMKVQPLIMYJILBG-FYCSSZILSA-N
XLogP-3.48
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.49
LogP ≤ 5-3.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid with MolForge

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Related Compounds

(1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 14356591
(3S,3aS,5aR,6R,9R,9aS,9bS)-9-(hydroxymethyl)-3,5a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15628130
(3S,3aS,5aR,6R,9R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15628134
dasycarpuside B
CID 162954663
(1R,2R,4S,5R,8S,9R,12S)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 44409715
phyllaemblic acid C
CID 10914547
Phyllaemblicin D
CID 11049298
Phyllaemblic acid B
CID 11057167
9-(Hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15628129
6-Hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15628133
3,4'-Dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
CID 85313607
3,4'-Dihydroxy-3-(hydroxymethyl)-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
CID 85380214

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The IUPAC name of (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (CID 162961247) is (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid.
What is the SMILES notation for (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The canonical SMILES for (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid is O=C(O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CO1)[C@]2(O)CO.
What is the InChIKey of (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The InChIKey is MKVQPLIMYJILBG-FYCSSZILSA-N. The full InChI is InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19-,20-,21-/m0/s1.
What are the key properties of (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid has a molecular weight of 494.49 g/mol, XLogP of -3.48, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid is sourced from PubChem (CID 162961247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).