[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate

C33H42O10 — CID 102146273

IUPAC[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
SMILESC=C1C(O)CC(OC(C)=O)[C@@]2(C)C(OC(=O)c3ccccc3)C(OC(C)=O)C3=C(C)C(OC(C)=O)C[C@]3(C(C)(C)O)C[C@H]12
InChIInChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(42-21(5)36)29(43-30(38)22-12-10-9-11-13-22)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24?,25?,26?,28?,29?,32+,33-/m1/s1
InChIKeyLZZPXCROKNXNLF-MRHIWZSPSA-N
MW598.69 g/mol
LogP3.83
Rot. Bonds6

About [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate

[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate (PubChem CID 102146273) has the molecular formula C33H42O10 and a molecular weight of 598.69 g/mol. Its IUPAC name is [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate.

Molecular Properties

Compound Name[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
PubChem CID102146273
Molecular FormulaC33H42O10
Molecular Weight598.69 g/mol
Exact Mass598.28
IUPAC Name[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
SMILESC=C1C(O)CC(OC(C)=O)[C@@]2(C)C(OC(=O)c3ccccc3)C(OC(C)=O)C3=C(C)C(OC(C)=O)C[C@]3(C(C)(C)O)C[C@H]12
InChIInChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(42-21(5)36)29(43-30(38)22-12-10-9-11-13-22)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24?,25?,26?,28?,29?,32+,33-/m1/s1
InChIKeyLZZPXCROKNXNLF-MRHIWZSPSA-N
XLogP3.83
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate with MolForge

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Related Compounds

[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 11422726
[2,6,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 78384645
[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 5321681
[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 11399823
[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 10462754
[(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 5321679
[(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 163028586
[(2S,4R,5R,5aR,8S,9aR,10aR)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 101013016
[(1S,2R,3S,5S,8R,9R,10S,11R,13R,16S)-5,8,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
CID 162881727
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-8,11,16-triacetyloxy-9-benzoyloxy-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-5-yl] benzoate
CID 10963682
[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 100991413
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-5,9,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162912170

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?
The IUPAC name of [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate (CID 102146273) is [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate.
What is the SMILES notation for [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?
The canonical SMILES for [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate is C=C1C(O)CC(OC(C)=O)[C@@]2(C)C(OC(=O)c3ccccc3)C(OC(C)=O)C3=C(C)C(OC(C)=O)C[C@]3(C(C)(C)O)C[C@H]12.
What is the InChIKey of [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?
The InChIKey is LZZPXCROKNXNLF-MRHIWZSPSA-N. The full InChI is InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(42-21(5)36)29(43-30(38)22-12-10-9-11-13-22)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24?,25?,26?,28?,29?,32+,33-/m1/s1.
What are the key properties of [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?
[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate has a molecular weight of 598.69 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate is sourced from PubChem (CID 102146273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).