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

C17H26O5 — CID 52936971

IUPAC[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C(C)C)C(=O)C2=C(C)CC[C@@]2(O)[C@]1(C)O
InChIInChI=1S/C17H26O5/c1-9(2)12-8-13(22-11(4)18)16(5,20)17(21)7-6-10(3)14(17)15(12)19/h9,12-13,20-21H,6-8H2,1-5H3/t12-,13-,16+,17-/m0/s1
InChIKeyLUYQEWSARXYGQZ-CLROSIBMSA-N
MW310.39 g/mol
LogP1.76
Rot. Bonds2

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

[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate (PubChem CID 52936971) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate
PubChem CID52936971
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C(C)C)C(=O)C2=C(C)CC[C@@]2(O)[C@]1(C)O
InChIInChI=1S/C17H26O5/c1-9(2)12-8-13(22-11(4)18)16(5,20)17(21)7-6-10(3)14(17)15(12)19/h9,12-13,20-21H,6-8H2,1-5H3/t12-,13-,16+,17-/m0/s1
InChIKeyLUYQEWSARXYGQZ-CLROSIBMSA-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

Analyze [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate with MolForge

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Related Compounds

[(3aR,4S,5R,7R,8aS)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate
CID 11337061
ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
CID 155542536
[(3aR,4S,9R,9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 9924324
Methynolide
CID 13859441
[(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,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 23267278
Blumeaene K, (rel)-
CID 52936863
Blumeaene M
CID 52936972
[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
CID 76764466
(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 102027676
[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate
CID 163190022
(1R,3aR,5S,5aR,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 101676

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate?
The IUPAC name of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate (CID 52936971) is [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate.
What is the SMILES notation for [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate?
The canonical SMILES for [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate is CC(=O)O[C@H]1C[C@@H](C(C)C)C(=O)C2=C(C)CC[C@@]2(O)[C@]1(C)O.
What is the InChIKey of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate?
The InChIKey is LUYQEWSARXYGQZ-CLROSIBMSA-N. The full InChI is InChI=1S/C17H26O5/c1-9(2)12-8-13(22-11(4)18)16(5,20)17(21)7-6-10(3)14(17)15(12)19/h9,12-13,20-21H,6-8H2,1-5H3/t12-,13-,16+,17-/m0/s1.
What are the key properties of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate?
[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-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 [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate is sourced from PubChem (CID 52936971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).