(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H28O12 — CID 102202102

IUPAC(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1=O)[C@]31CO1
InChIInChI=1S/C21H28O12/c1-7-3-9-20(15(27)10(7)23,19(2)4-8(22)16(32-9)21(19)6-31-21)5-30-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1
InChIKeyGWMAFZPFSLUKMN-IJNZYEPRSA-N
MW472.44 g/mol
LogP-2.92
Rot. Bonds4

About (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 102202102) has the molecular formula C21H28O12 and a molecular weight of 472.44 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID102202102
Molecular FormulaC21H28O12
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1=O)[C@]31CO1
InChIInChI=1S/C21H28O12/c1-7-3-9-20(15(27)10(7)23,19(2)4-8(22)16(32-9)21(19)6-31-21)5-30-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1
InChIKeyGWMAFZPFSLUKMN-IJNZYEPRSA-N
XLogP-2.92
TPSA195.74 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.44
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

[10-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-3-yl] acetate
CID 566768
[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 10409700
[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
CID 162938405
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 163019120
6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163064801
(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163047344
[(1R,2R,3S,4R,7S,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 162940702
(1S,2S,7S,9S,10R,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
CID 50918830
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163121544
6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831335

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 102202102) is (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1=O)[C@]31CO1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GWMAFZPFSLUKMN-IJNZYEPRSA-N. The full InChI is InChI=1S/C21H28O12/c1-7-3-9-20(15(27)10(7)23,19(2)4-8(22)16(32-9)21(19)6-31-21)5-30-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 472.44 g/mol, XLogP of -2.92, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102202102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).