2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate

C17H26O5 — CID 46217730

IUPAC2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)C(=O)C[C@]2(O)[C@@H](C)C[C@H]1O
InChIInChI=1S/C17H26O5/c1-9-6-14(19)13(16(4,5)22-11(3)18)7-12-10(2)15(20)8-17(9,12)21/h9,13-14,19,21H,6-8H2,1-5H3/t9-,13-,14+,17-/m0/s1
InChIKeyBXQDPWBMABCTAD-IFZOLBBSSA-N
MW310.39 g/mol
LogP1.76
Rot. Bonds2

About 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate

2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate (PubChem CID 46217730) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate
PubChem CID46217730
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)C(=O)C[C@]2(O)[C@@H](C)C[C@H]1O
InChIInChI=1S/C17H26O5/c1-9-6-14(19)13(16(4,5)22-11(3)18)7-12-10(2)15(20)8-17(9,12)21/h9,13-14,19,21H,6-8H2,1-5H3/t9-,13-,14+,17-/m0/s1
InChIKeyBXQDPWBMABCTAD-IFZOLBBSSA-N
XLogP1.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 74039602
[(3aR,4R,6aR,7R,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 13994679
Artabsinolide B
CID 101593134
ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
CID 155542536
[(4R,5S,8R,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-4-yl] acetate
CID 14081862
(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 14163577
[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 14191402
2-[(5S,6R,8S,8aR)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate
CID 45102165
1beta-Hydroxytorilolone
CID 45102166
1alpha-Hydroxytorilin
CID 46700830
Blumeaene L
CID 52936971
Artabsinolide A
CID 101593133

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate?
The IUPAC name of 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate (CID 46217730) is 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@H]1CC2=C(C)C(=O)C[C@]2(O)[C@@H](C)C[C@H]1O.
What is the InChIKey of 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate?
The InChIKey is BXQDPWBMABCTAD-IFZOLBBSSA-N. The full InChI is InChI=1S/C17H26O5/c1-9-6-14(19)13(16(4,5)22-11(3)18)7-12-10(2)15(20)8-17(9,12)21/h9,13-14,19,21H,6-8H2,1-5H3/t9-,13-,14+,17-/m0/s1.
What are the key properties of 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate?
2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate has a molecular weight of 310.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate is sourced from PubChem (CID 46217730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).