(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one

C15H26O5 — CID 11833018

IUPAC(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@@](O)(CO)[C@H]2CC(=O)[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O5/c1-13(2,18)9-4-5-15(20,8-16)11-7-12(17)14(3,19)10(11)6-9/h9-11,16,18-20H,4-8H2,1-3H3/t9-,10-,11+,14+,15-/m1/s1
InChIKeyOOOHHEYUUOCWGG-HFLGISGGSA-N
MW286.37 g/mol
LogP0.24
Rot. Bonds2

About (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one

(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one (PubChem CID 11833018) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
PubChem CID11833018
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@@](O)(CO)[C@H]2CC(=O)[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O5/c1-13(2,18)9-4-5-15(20,8-16)11-7-12(17)14(3,19)10(11)6-9/h9-11,16,18-20H,4-8H2,1-3H3/t9-,10-,11+,14+,15-/m1/s1
InChIKeyOOOHHEYUUOCWGG-HFLGISGGSA-N
XLogP0.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one (CID 11833018) is (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one is CC(C)(O)[C@@H]1CC[C@@](O)(CO)[C@H]2CC(=O)[C@@](C)(O)[C@@H]2C1.
What is the InChIKey of (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one?
The InChIKey is OOOHHEYUUOCWGG-HFLGISGGSA-N. The full InChI is InChI=1S/C15H26O5/c1-13(2,18)9-4-5-15(20,8-16)11-7-12(17)14(3,19)10(11)6-9/h9-11,16,18-20H,4-8H2,1-3H3/t9-,10-,11+,14+,15-/m1/s1.
What are the key properties of (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one?
(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one has a molecular weight of 286.37 g/mol, XLogP of 0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 11833018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).