5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one

C21H34O9 — CID 51136495

IUPAC5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one
SMILESCC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O
InChIInChI=1S/C21H34O9/c1-9-5-15(30-19-18(26)17(25)16(24)14(8-22)29-19)21(28,20(3,4)27)7-12-10(2)13(23)6-11(9)12/h9,11,14-19,22,24-28H,5-8H2,1-4H3/t9?,11?,14-,15?,16-,17+,18-,19+,21?/m1/s1
InChIKeyHVAVGMDRUJHUOH-UURFWDJCSA-N
MW430.49 g/mol
LogP-0.99
Rot. Bonds4

About 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one

5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one (PubChem CID 51136495) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one.

Molecular Properties

Compound Name5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one
PubChem CID51136495
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one
SMILESCC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O
InChIInChI=1S/C21H34O9/c1-9-5-15(30-19-18(26)17(25)16(24)14(8-22)29-19)21(28,20(3,4)27)7-12-10(2)13(23)6-11(9)12/h9,11,14-19,22,24-28H,5-8H2,1-4H3/t9?,11?,14-,15?,16-,17+,18-,19+,21?/m1/s1
InChIKeyHVAVGMDRUJHUOH-UURFWDJCSA-N
XLogP-0.99
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one?
The IUPAC name of 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one (CID 51136495) is 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one.
What is the SMILES notation for 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one?
The canonical SMILES for 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one is CC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O.
What is the InChIKey of 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one?
The InChIKey is HVAVGMDRUJHUOH-UURFWDJCSA-N. The full InChI is InChI=1S/C21H34O9/c1-9-5-15(30-19-18(26)17(25)16(24)14(8-22)29-19)21(28,20(3,4)27)7-12-10(2)13(23)6-11(9)12/h9,11,14-19,22,24-28H,5-8H2,1-4H3/t9?,11?,14-,15?,16-,17+,18-,19+,21?/m1/s1.
What are the key properties of 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one?
5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one has a molecular weight of 430.49 g/mol, XLogP of -0.99, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one is sourced from PubChem (CID 51136495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).