[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate

C33H40O11 — CID 100931028

IUPAC[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate
SMILESC=C(C)[C@H]1C=C[C@@H](O)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(OC(C)=O)[C@H]12
InChIInChI=1S/C33H40O11/c1-17(2)23-13-14-24(38)32(16-34)27(23)31(7,43-20(5)36)30(40)33(44-21(6)37)15-18(3)26(41-19(4)35)25(33)28(32)42-29(39)22-11-9-8-10-12-22/h8-14,18,23-28,34,38H,1,15-16H2,2-7H3/t18-,23+,24+,25+,26-,27-,28+,31-,32+,33+/m0/s1
InChIKeyCGIQXOPTOIJKKF-GIGQMYBVSA-N
MW612.67 g/mol
LogP2.72
Rot. Bonds7

About [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate

[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate (PubChem CID 100931028) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate
PubChem CID100931028
Molecular FormulaC33H40O11
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate
SMILESC=C(C)[C@H]1C=C[C@@H](O)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(OC(C)=O)[C@H]12
InChIInChI=1S/C33H40O11/c1-17(2)23-13-14-24(38)32(16-34)27(23)31(7,43-20(5)36)30(40)33(44-21(6)37)15-18(3)26(41-19(4)35)25(33)28(32)42-29(39)22-11-9-8-10-12-22/h8-14,18,23-28,34,38H,1,15-16H2,2-7H3/t18-,23+,24+,25+,26-,27-,28+,31-,32+,33+/m0/s1
InChIKeyCGIQXOPTOIJKKF-GIGQMYBVSA-N
XLogP2.72
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 134731880
[1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
CID 85372637
[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 162999148
[(1S,2S,3aR,5R,10R,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] benzoate
CID 163069564
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163004863
[(1R,2S,3aS,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 22298511
(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
CID 162912901
[(1S,3R,4S,6S,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032434
[(1S,3R,4S,6R,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032439
[(1R,3S,4R,6R,8R,9S,10R,12R,13R,14R,15S)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032435
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate (CID 100931028) is [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate is C=C(C)[C@H]1C=C[C@@H](O)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate?
The InChIKey is CGIQXOPTOIJKKF-GIGQMYBVSA-N. The full InChI is InChI=1S/C33H40O11/c1-17(2)23-13-14-24(38)32(16-34)27(23)31(7,43-20(5)36)30(40)33(44-21(6)37)15-18(3)26(41-19(4)35)25(33)28(32)42-29(39)22-11-9-8-10-12-22/h8-14,18,23-28,34,38H,1,15-16H2,2-7H3/t18-,23+,24+,25+,26-,27-,28+,31-,32+,33+/m0/s1.
What are the key properties of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate?
[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate has a molecular weight of 612.67 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate is sourced from PubChem (CID 100931028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).