(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one

C15H26O4 — CID 11129379

IUPAC(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
SMILESC[C@@H]1C(=O)C[C@H]2[C@H]1C[C@H](C(C)(C)O)CC[C@]2(O)CO
InChIInChI=1S/C15H26O4/c1-9-11-6-10(14(2,3)18)4-5-15(19,8-16)12(11)7-13(9)17/h9-12,16,18-19H,4-8H2,1-3H3/t9-,10+,11-,12-,15-/m0/s1
InChIKeyGTNUTSUOBZNGSY-ONQKKCPMSA-N
MW270.37 g/mol
LogP1.12
Rot. Bonds2

About (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one

(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one (PubChem CID 11129379) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one.

Molecular Properties

Compound Name(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
PubChem CID11129379
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
SMILESC[C@@H]1C(=O)C[C@H]2[C@H]1C[C@H](C(C)(C)O)CC[C@]2(O)CO
InChIInChI=1S/C15H26O4/c1-9-11-6-10(14(2,3)18)4-5-15(19,8-16)12(11)7-13(9)17/h9-12,16,18-19H,4-8H2,1-3H3/t9-,10+,11-,12-,15-/m0/s1
InChIKeyGTNUTSUOBZNGSY-ONQKKCPMSA-N
XLogP1.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one with MolForge

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Related Compounds

(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 95566365
4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 162921211
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
(1S,2R,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 10490251
2-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propan-2-ol
CID 44559303
(1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 162865174
5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 163044596
3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 130037737
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 164787898
(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione
CID 139726335
(3S,3aS,5R,8R,8aR)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
CID 95790052

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
The IUPAC name of (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one (CID 11129379) is (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one.
What is the SMILES notation for (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
The canonical SMILES for (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one is C[C@@H]1C(=O)C[C@H]2[C@H]1C[C@H](C(C)(C)O)CC[C@]2(O)CO.
What is the InChIKey of (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
The InChIKey is GTNUTSUOBZNGSY-ONQKKCPMSA-N. The full InChI is InChI=1S/C15H26O4/c1-9-11-6-10(14(2,3)18)4-5-15(19,8-16)12(11)7-13(9)17/h9-12,16,18-19H,4-8H2,1-3H3/t9-,10+,11-,12-,15-/m0/s1.
What are the key properties of (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one?
(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one has a molecular weight of 270.37 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one is sourced from PubChem (CID 11129379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).