(3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

C21H28O11 — CID 56930610

IUPAC(3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12
InChIInChI=1S/C21H28O11/c1-7-3-9(24)12-8(2)4-10(14-18(13(7)12)32-20(28)21(14,29)6-23)30-19-17(27)16(26)15(25)11(5-22)31-19/h3,10-11,13-19,22-23,25-27,29H,4-6H2,1-2H3/t10-,11+,13-,14+,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyOMZIKCULJLZDPH-YOEVVDRDSA-N
MW456.44 g/mol
LogP-2.70
Rot. Bonds4

About (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

(3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (PubChem CID 56930610) has the molecular formula C21H28O11 and a molecular weight of 456.44 g/mol. Its IUPAC name is (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID56930610
Molecular FormulaC21H28O11
Molecular Weight456.44 g/mol
Exact Mass456.16
IUPAC Name(3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12
InChIInChI=1S/C21H28O11/c1-7-3-9(24)12-8(2)4-10(14-18(13(7)12)32-20(28)21(14,29)6-23)30-19-17(27)16(26)15(25)11(5-22)31-19/h3,10-11,13-19,22-23,25-27,29H,4-6H2,1-2H3/t10-,11+,13-,14+,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyOMZIKCULJLZDPH-YOEVVDRDSA-N
XLogP-2.70
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.44
LogP ≤ 5-2.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (CID 56930610) is (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12.
What is the InChIKey of (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is OMZIKCULJLZDPH-YOEVVDRDSA-N. The full InChI is InChI=1S/C21H28O11/c1-7-3-9(24)12-8(2)4-10(14-18(13(7)12)32-20(28)21(14,29)6-23)30-19-17(27)16(26)15(25)11(5-22)31-19/h3,10-11,13-19,22-23,25-27,29H,4-6H2,1-2H3/t10-,11+,13-,14+,15+,16-,17+,18+,19+,21+/m0/s1.
What are the key properties of (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
(3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 456.44 g/mol, XLogP of -2.70, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,9aS,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 56930610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).