[(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate

C22H28O4 — CID 71594141

IUPAC[(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
SMILESCC1=CC(OC(=O)c2ccccc2)C2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O
InChIInChI=1S/C22H28O4/c1-14(2)22(25)11-10-21(4)13-17(23)15(3)12-18(19(21)22)26-20(24)16-8-6-5-7-9-16/h5-9,12,14,18-19,25H,10-11,13H2,1-4H3/t18?,19?,21-,22-/m1/s1
InChIKeyUFBJXPDPAABMNR-SLMMIHQXSA-N
MW356.46 g/mol
LogP3.93
Rot. Bonds3

About [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate

[(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate (PubChem CID 71594141) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
PubChem CID71594141
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
SMILESCC1=CC(OC(=O)c2ccccc2)C2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O
InChIInChI=1S/C22H28O4/c1-14(2)22(25)11-10-21(4)13-17(23)15(3)12-18(19(21)22)26-20(24)16-8-6-5-7-9-16/h5-9,12,14,18-19,25H,10-11,13H2,1-4H3/t18?,19?,21-,22-/m1/s1
InChIKeyUFBJXPDPAABMNR-SLMMIHQXSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate with MolForge

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Related Compounds

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Euphornin
CID 14489120
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate
CID 45783159
2,5,8,9-tetracetoxy-15-hydroxy-3-benzoyloxyacetoxy-7-isobutyroyloxy-14-oxojatropha-6(17),11E-diene
CID 15381610
(3-Hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 496289
[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-13-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate
CID 145949398
[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate
CID 145949727
[(1S,2R,3S,4S,6E,8S,9R,10R,12R,13R,18R,19S)-3,4,9,12-tetraacetyloxy-1,10-dihydroxy-5,5,8,12-tetramethyl-2-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[8.7.2.013,19]nonadec-6-en-18-yl] benzoate
CID 145957713
[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,9,10-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-2,11-bis(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate
CID 145962487
[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-13-(2-methylbutanoyloxy)-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate
CID 145974774
[(1S,2S,3aR,5E,7S,9R,11R,12E,13aS)-3a,9,11-triacetyloxy-7-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 168288278

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
The IUPAC name of [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate (CID 71594141) is [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate.
What is the SMILES notation for [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
The canonical SMILES for [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate is CC1=CC(OC(=O)c2ccccc2)C2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O.
What is the InChIKey of [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
The InChIKey is UFBJXPDPAABMNR-SLMMIHQXSA-N. The full InChI is InChI=1S/C22H28O4/c1-14(2)22(25)11-10-21(4)13-17(23)15(3)12-18(19(21)22)26-20(24)16-8-6-5-7-9-16/h5-9,12,14,18-19,25H,10-11,13H2,1-4H3/t18?,19?,21-,22-/m1/s1.
What are the key properties of [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
[(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate has a molecular weight of 356.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate is sourced from PubChem (CID 71594141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).