[(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate

C34H44O8Si — CID 44585215

IUPAC[(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate
SMILESC=C1[C@@H](O[Si](CC)(CC)CC)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C=C1CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIInChI=1S/C34H44O8Si/c1-9-43(10-2,11-3)42-28-19-29(39-22(6)35)34(8)26(20(28)4)17-25-18-27(37)21(5)30(25)31(32(34)40-23(7)36)41-33(38)24-15-13-12-14-16-24/h12-17,26,28-29,31-32H,4,9-11,18-19H2,1-3,5-8H3/t26-,28+,29+,31-,32+,34+/m1/s1
InChIKeyCINDNJJUDJVRPD-IVDDQONWSA-N
MW608.80 g/mol
LogP6.28
Rot. Bonds9

About [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate

[(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate (PubChem CID 44585215) has the molecular formula C34H44O8Si and a molecular weight of 608.80 g/mol. Its IUPAC name is [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID44585215
Molecular FormulaC34H44O8Si
Molecular Weight608.80 g/mol
Exact Mass608.28
IUPAC Name[(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate
SMILESC=C1[C@@H](O[Si](CC)(CC)CC)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C=C1CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIInChI=1S/C34H44O8Si/c1-9-43(10-2,11-3)42-28-19-29(39-22(6)35)34(8)26(20(28)4)17-25-18-27(37)21(5)30(25)31(32(34)40-23(7)36)41-33(38)24-15-13-12-14-16-24/h12-17,26,28-29,31-32H,4,9-11,18-19H2,1-3,5-8H3/t26-,28+,29+,31-,32+,34+/m1/s1
InChIKeyCINDNJJUDJVRPD-IVDDQONWSA-N
XLogP6.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate?
The IUPAC name of [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate (CID 44585215) is [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate.
What is the SMILES notation for [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate?
The canonical SMILES for [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate is C=C1[C@@H](O[Si](CC)(CC)CC)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C=C1CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O.
What is the InChIKey of [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate?
The InChIKey is CINDNJJUDJVRPD-IVDDQONWSA-N. The full InChI is InChI=1S/C34H44O8Si/c1-9-43(10-2,11-3)42-28-19-29(39-22(6)35)34(8)26(20(28)4)17-25-18-27(37)21(5)30(25)31(32(34)40-23(7)36)41-33(38)24-15-13-12-14-16-24/h12-17,26,28-29,31-32H,4,9-11,18-19H2,1-3,5-8H3/t26-,28+,29+,31-,32+,34+/m1/s1.
What are the key properties of [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate?
[(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate has a molecular weight of 608.80 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,5aS,6S,8S,9aR)-5,6-diacetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-8-triethylsilyloxy-4,5,6,7,8,9a-hexahydro-1H-benzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 44585215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).